3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid

C15H14N2O3S — CID 60871082

IUPAC3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)7-8-12(18)16-14-13(15(19)20)10(2)17-21-14/h3-8H,1-2H3,(H,16,18)(H,19,20)/b8-7+
InChIKeyWFJWCDYVZSTCLC-BQYQJAHWSA-N
MW302.36 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60871082) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID60871082
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)cc1
InChIInChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)7-8-12(18)16-14-13(15(19)20)10(2)17-21-14/h3-8H,1-2H3,(H,16,18)(H,19,20)/b8-7+
InChIKeyWFJWCDYVZSTCLC-BQYQJAHWSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.11
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

3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60868645
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 60868846
5-[(2-methoxy-5-methylbenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869940
5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
CID 43474374
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4621052
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
CID 22300103
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid (CID 60871082) is 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)cc1.
What is the InChIKey of 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is WFJWCDYVZSTCLC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-3-5-11(6-4-9)7-8-12(18)16-14-13(15(19)20)10(2)17-21-14/h3-8H,1-2H3,(H,16,18)(H,19,20)/b8-7+.
What are the key properties of 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60871082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).