NP-MRD: Showing NP-Card for n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine (NP0289079)

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Record Information

Version

2.0

Created at

2022-09-09 19:05:48 UTC

Updated at

2022-09-09 19:05:48 UTC

NP-MRD ID

NP0289079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine

Description

Synoxazolidinone A belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine was first documented in 2012 (PMID: 22148737). Based on a literature review very few articles have been published on Synoxazolidinone A (PMID: 24711268).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221052D          

 25 26  0  0  1  0            999 V2000
   -2.4653    8.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    7.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    5.9869    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    2.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    1.8413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    7.6667    0.0000 Br  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.9791   -1.2994   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680   -0.6254   -0.6281 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    0.4404   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    1.2987    0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    0.6519   -1.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.1291   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.1633   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.1706   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2952   -1.0152   -2.5334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.0675   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7859   -1.9897    1.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.3576    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.0655    3.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -0.9698    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -0.2995    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -0.0219    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.9614    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.6805   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -2.0200   -1.8925 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.6023   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.9514   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    0.8922   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    1.5916   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.3724   -0.0913 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.2692    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.4351    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.2080    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    2.0119    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    0.4438   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    1.3668   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    2.1043   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.5860   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -0.0598    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.6679   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -3.0527   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.0617    4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    0.0300    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.9738    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345    1.6722   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682    1.0883   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2978   -0.1185   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    2.0395    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 26  1  0
 26 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 16 25  1  0
 25 23  2  0
 23 24  1  0
 23 20  1  0
 12 14  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 17 38  1  0
 15 37  1  0
 10 35  1  6
 13 36  1  0
  8 34  1  6
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  0
  4 27  1  0
  4 28  1  0
  2  1  1  0
 25 42  1  0
M  END


  Mrv1652309092221052D          

 25 26  0  0  1  0            999 V2000
   -2.4653    8.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    7.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    5.9869    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    2.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    1.8413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    7.6667    0.0000 Br  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(\C=C2/O[C@H](N=C2O)[C@@H](Cl)CCNC(N)=N)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Br2ClN4O3/c1-24-12-8(16)4-7(5-9(12)17)6-11-13(23)22-14(25-11)10(18)2-3-21-15(19)20/h4-6,10,14H,2-3H2,1H3,(H,22,23)(H4,19,20,21)/b11-6-/t10-,14-/m0/s1

> <INCHI_KEY>
MAFCLHRCIOQMGL-NBYYAFJUSA-N

> <FORMULA>
C15H17Br2ClN4O3

> <MOLECULAR_WEIGHT>
496.58

> <EXACT_MASS>
493.935594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91947576742778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S)-3-chloro-3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2,5-dihydro-1,3-oxazol-2-yl]propyl]guanidine

> <JCHEM_LOGP>
1.509197228761044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.341928355937999

> <JCHEM_PKA_STRONGEST_BASIC>
12.02682946861069

> <JCHEM_POLAR_SURFACE_AREA>
112.95

> <JCHEM_REFRACTIVITY>
114.03980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-3-chloro-3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2H-1,3-oxazol-2-yl]propyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.602  15.396   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.976  13.989   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.881  12.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.254  11.337   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -2.723  11.176   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -5.160  10.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.691  10.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.596   9.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.970   7.599   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.464   7.279   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.303   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.969   4.977   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -3.969   3.437   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -2.635   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.302   4.977   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.032   5.747   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.366   4.977   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.700   5.747   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.366   3.437   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -6.709   5.121   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -7.740   6.265   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.271   6.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.317  11.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.412  12.904   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      -7.039  14.311   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21                                                       
CONECT   21   20    9   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇Br₂ClN₄O₃

Average Mass

496.5800 Da

Monoisotopic Mass

493.93559 Da

IUPAC Name

N-[(3S)-3-chloro-3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2,5-dihydro-1,3-oxazol-2-yl]propyl]guanidine

Traditional Name

N-[(3S)-3-chloro-3-[(2S,5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2H-1,3-oxazol-2-yl]propyl]guanidine

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(\C=C2/O[C@H](N=C2O)[C@@H](Cl)CCNC(N)=N)C=C1Br

InChI Identifier

InChI=1S/C15H17Br2ClN4O3/c1-24-12-8(16)4-7(5-9(12)17)6-11-13(23)22-14(25-11)10(18)2-3-21-15(19)20/h4-6,10,14H,2-3H2,1H3,(H,22,23)(H4,19,20,21)/b11-6-/t10-,14-/m0/s1

InChI Key

MAFCLHRCIOQMGL-NBYYAFJUSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Oxazolidinone
Oxazolidine
Guanidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Organohalogen compound
Organobromide
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl halide
Alkyl chloride
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	1.51	ChemAxon
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	12.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.04 m³·mol⁻¹	ChemAxon
Polarizability	40.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

27025315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49845925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shymanska NV, An IH, Pierce JG: A rapid synthesis of 4-oxazolidinones: total synthesis of synoxazolidinones A and B. Angew Chem Int Ed Engl. 2014 May 19;53(21):5401-4. doi: 10.1002/anie.201402310. Epub 2014 Apr 7. [PubMed:24711268 ]
Hopmann KH, Sebestik J, Novotna J, Stensen W, Urbanova M, Svenson J, Svendsen JS, Bour P, Ruud K: Determining the absolute configuration of two marine compounds using vibrational chiroptical spectroscopy. J Org Chem. 2012 Jan 20;77(2):858-69. doi: 10.1021/jo201598x. Epub 2012 Jan 3. [PubMed:22148737 ]
LOTUS database [Link]

Showing NP-Card for n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine (NP0289079)

MOL for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

3D MOL for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

3D SDF for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

3D-SDF for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

PDB for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

3D PDB for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

SMILES for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

INCHI for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

Structure for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)

3D Structure for NP0289079 (n-[(3s)-3-chloro-3-[(2s,5z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-hydroxy-2h-1,3-oxazol-2-yl]propyl]guanidine)