3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C15H14N2O3S — CID 76907244

IUPAC3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(CNC(=O)c2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C15H14N2O3S/c1-10-9-21-13(17-10)8-16-15(20)12-4-2-3-11(7-12)5-6-14(18)19/h2-7,9H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyVWNKRKYKHBRCFO-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.48
Rot. Bonds5

About 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907244) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907244
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(CNC(=O)c2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C15H14N2O3S/c1-10-9-21-13(17-10)8-16-15(20)12-4-2-3-11(7-12)5-6-14(18)19/h2-7,9H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyVWNKRKYKHBRCFO-UHFFFAOYSA-N
XLogP2.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
4-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 60709490
3-hydroxy-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 60709417
3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77033251
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 30873457
6-chloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-2-carboxamide
CID 55052730
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51291464
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990
2-hydrazinyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-4-carboxamide
CID 62247850
5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 60725191

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 76907244) is 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cc1csc(CNC(=O)c2cccc(C=CC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VWNKRKYKHBRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-9-21-13(17-10)8-16-15(20)12-4-2-3-11(7-12)5-6-14(18)19/h2-7,9H,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).