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

C13H12N2O3S2 — CID 60868645

IUPAC3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)s1
InChIInChI=1S/C13H12N2O3S2/c1-7-3-4-9(19-7)5-6-10(16)14-12-11(13(17)18)8(2)15-20-12/h3-6H,1-2H3,(H,14,16)(H,17,18)/b6-5+
InChIKeyXBTALAVDMCVKDR-AATRIKPKSA-N
MW308.38 g/mol
LogP3.17
Rot. Bonds4

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

3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60868645) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID60868645
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)s1
InChIInChI=1S/C13H12N2O3S2/c1-7-3-4-9(19-7)5-6-10(16)14-12-11(13(17)18)8(2)15-20-12/h3-6H,1-2H3,(H,14,16)(H,17,18)/b6-5+
InChIKeyXBTALAVDMCVKDR-AATRIKPKSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid with MolForge

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Related Compounds

3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60871082
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43442781
4-methyl-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43239577
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9205614
2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
CID 43242110
N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77020045
3-fluoro-4-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]benzoic acid
CID 76988149
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496785
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9428195

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid (CID 60868645) is 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1ccc(/C=C/C(=O)Nc2snc(C)c2C(=O)O)s1.
What is the InChIKey of 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is XBTALAVDMCVKDR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-7-3-4-9(19-7)5-6-10(16)14-12-11(13(17)18)8(2)15-20-12/h3-6H,1-2H3,(H,14,16)(H,17,18)/b6-5+.
What are the key properties of 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).