NP-MRD: Showing NP-Card for (2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid (NP0195461)

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Record Information

Version

2.0

Created at

2022-09-04 13:19:38 UTC

Updated at

2022-09-04 13:19:38 UTC

NP-MRD ID

NP0195461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid

Description

Barbaleucamide A belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Barbaleucamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215192D          

 27 27  0  0  0  0            999 V2000
    4.1401    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.9944   -1.9731    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.5324    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.2051    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.5990   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.3021   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.4035    0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.6905   -1.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.5049   -1.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8992    1.0955    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    0.9970    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6274    1.6656    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138    1.8218   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    1.4959   -2.4314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    3.5726   -0.4877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    1.5804   -0.2868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.9779   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.9695   -0.5647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -3.1839   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -3.3908   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.7858   -2.2224 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.6127   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.1945    0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1115    0.5020   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.0530    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.7908    1.6811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -0.4289    2.8113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -0.8588    1.6606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -2.2420    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -2.2016    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -2.4463    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    1.1877   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.0162    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.9117   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    0.6575    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    2.1879    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.0214    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    2.6147    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    1.7864    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    0.9900    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -4.0453   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -4.3546   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.7113   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    0.6525   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -1.2158   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    0.0715   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.5748   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.3752   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  0
 23 46  1  0
 23 47  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 11 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
M  END


  Mrv1652309042215192D          

 27 27  0  0  0  0            999 V2000
    4.1401    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(CC(C)C(Cl)(Cl)Cl)=C/C(O)=NC(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Cl6N2O2S/c1-9(15(17,18)19)6-11(26-3)8-13(25)24-12(14-23-4-5-27-14)7-10(2)16(20,21)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)/b11-8-

> <INCHI_KEY>
ZQNZRXUXPBMKEO-FLIBITNWSA-N

> <FORMULA>
C16H20Cl6N2O2S

> <MOLECULAR_WEIGHT>
517.11

> <EXACT_MASS>
513.9376653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
46.996248099315665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid

> <JCHEM_LOGP>
5.692164286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1820162898359925

> <JCHEM_PKA_STRONGEST_BASIC>
2.2110067516499483

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
118.79369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.728   1.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.395   2.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.395   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.727   2.080   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.393   4.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.608   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.941   4.390   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -4.275   5.160   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -3.711   3.056   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -2.171   5.724   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       7.728   4.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.062   3.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.062   2.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.396   4.390   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      11.729   5.160   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      11.166   3.056   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0       9.626   5.724   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    8   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21    3   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀Cl₆N₂O₂S

Average Mass

517.1100 Da

Monoisotopic Mass

513.93767 Da

IUPAC Name

(2Z)-6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid

Traditional Name

(2Z)-6,6,6-trichloro-3-methoxy-5-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CO\C(CC(C)C(Cl)(Cl)Cl)=C/C(O)=NC(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1

InChI Identifier

InChI=1S/C16H20Cl6N2O2S/c1-9(15(17,18)19)6-11(26-3)8-13(25)24-12(14-23-4-5-27-14)7-10(2)16(20,21)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)/b11-8-

InChI Key

ZQNZRXUXPBMKEO-FLIBITNWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Azole
Heteroaromatic compound
Thiazole
Vinylogous ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Alkyl chloride
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.69	ChemAxon
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.71 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.79 m³·mol⁻¹	ChemAxon
Polarizability	47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027916

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101131157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid (NP0195461)

MOL for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

3D MOL for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

3D SDF for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

3D-SDF for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

PDB for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

3D PDB for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

SMILES for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

INCHI for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

Structure for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)

3D Structure for NP0195461 ((2z)-6,6,6-trichloro-3-methoxy-5-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enimidic acid)