3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid

C20H13N3O3S — CID 146190237

IUPAC3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
SMILESN#CC(=Cc1cccc(C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13N3O3S/c21-11-16(10-13-5-4-8-15(9-13)19(25)26)18(24)23-20-22-17(12-27-20)14-6-2-1-3-7-14/h1-10,12H,(H,25,26)(H,22,23,24)
InChIKeyUXPSCOZXPPIZNM-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.05
Rot. Bonds5

About 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid

3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid (PubChem CID 146190237) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
PubChem CID146190237
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
SMILESN#CC(=Cc1cccc(C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13N3O3S/c21-11-16(10-13-5-4-8-15(9-13)19(25)26)18(24)23-20-22-17(12-27-20)14-6-2-1-3-7-14/h1-10,12H,(H,25,26)(H,22,23,24)
InChIKeyUXPSCOZXPPIZNM-UHFFFAOYSA-N
XLogP4.05
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2240913
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912672

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid?
The IUPAC name of 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid (CID 146190237) is 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid?
The canonical SMILES for 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid is N#CC(=Cc1cccc(C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid?
The InChIKey is UXPSCOZXPPIZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c21-11-16(10-13-5-4-8-15(9-13)19(25)26)18(24)23-20-22-17(12-27-20)14-6-2-1-3-7-14/h1-10,12H,(H,25,26)(H,22,23,24).
What are the key properties of 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid?
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid has a molecular weight of 375.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 146190237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).