4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid

C14H12N2O3S — CID 78414592

IUPAC4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)C=Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C14H12N2O3S/c1-9-12(13(18)19)20-14(15-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyQZNHUWZQYQUBRP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.80
Rot. Bonds4

About 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 78414592) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID78414592
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)C=Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C14H12N2O3S/c1-9-12(13(18)19)20-14(15-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyQZNHUWZQYQUBRP-UHFFFAOYSA-N
XLogP2.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.80
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

(Z)-N-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 22300964
(E)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 6116402
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 844544
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 4140632
methyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6016952

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid (CID 78414592) is 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)C=Cc2ccccc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QZNHUWZQYQUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-12(13(18)19)20-14(15-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 78414592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).