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Showing NP-Card for (4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole (NP0218205)

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Record Information
Version1.0
Created at2022-09-05 18:47:25 UTC
Updated at2022-09-05 18:47:25 UTC
NP-MRD IDNP0218205
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole
DescriptionCHEMBL2115069 belongs to the class of organic compounds known as imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' = organyl group. Based on a literature review very few articles have been published on CHEMBL2115069.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)


  Mrv1652309052220472D          

 26 27  0  0  1  0            999 V2000
   -2.5194   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -8.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   -9.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6486   -8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8979  -10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -9.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -9.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 24  2  0  0  0  0
 16 24  1  0  0  0  0
  4 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)

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3D SDF for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)

  Mrv1652309052220472D          

 26 27  0  0  1  0            999 V2000
   -2.5194   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3385   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -8.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -9.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687   -9.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8550   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -8.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   -9.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6486   -8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -9.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8979  -10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -9.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -9.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 24  2  0  0  0  0
 16 24  1  0  0  0  0
  4 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](CC\C(C)=C\C=C\CC\C=C/[C@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20-,21-,22+/m0/s1

> <INCHI_KEY>
LUEYTMPPCOCKBX-RLAAQAFRSA-N

> <FORMULA>
C23H35NOS

> <MOLECULAR_WEIGHT>
373.6

> <EXACT_MASS>
373.243935925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.498096351030185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <JCHEM_LOGP>
6.088965530666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.353841748706322

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
118.94169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)
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PDB for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.703 -15.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.369 -15.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.035 -15.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.702 -15.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.632 -15.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.966 -15.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.299 -15.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.299 -13.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.633 -15.810   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.967 -15.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.300 -15.810   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.634 -15.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.968 -15.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.968 -17.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.301 -18.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.635 -17.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.796 -15.819   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      14.302 -15.498   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      15.072 -16.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.604 -16.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.011 -16.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.850 -17.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.476 -19.305   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.042 -17.976   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -0.702 -17.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.632 -18.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22                                                            
CONECT   24   19   16                                                       
CONECT   25    4   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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3D PDB for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)
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SMILES for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)
CO[C@H](CC\C(C)=C\C=C\CC\C=C/[C@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C
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INCHI for NP0218205 ((4s)-4-[(1z,5e,7e,11r)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraen-1-yl]-2-[(1r,2s)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole)
InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20-,21-,22+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H35NOS
Average Mass373.6000 Da
Monoisotopic Mass373.24394 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CO[C@H](CC\C(C)=C\C=C\CC\C=C/[C@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C
InChI Identifier
InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20-,21-,22+/m0/s1
InChI KeyLUEYTMPPCOCKBX-RLAAQAFRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassImidothioesters  
Sub ClassImidothiolactones  
Direct ParentImidothiolactones  
Alternative Parents
Substituents
  • Imidothiolactone
    • 

  • Meta-thiazoline
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28647290  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71458119  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]