4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid

C17H20N2O3S — CID 91644928

IUPAC4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc(CC(C)C)nc1C
InChIInChI=1S/C17H20N2O3S/c1-9(2)7-14-18-11(4)15(23-14)16(20)19-13-8-12(17(21)22)6-5-10(13)3/h5-6,8-9H,7H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZZCRVIAQSPEYGQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.91
Rot. Bonds5

About 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid

4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid (PubChem CID 91644928) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
PubChem CID91644928
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc(CC(C)C)nc1C
InChIInChI=1S/C17H20N2O3S/c1-9(2)7-14-18-11(4)15(23-14)16(20)19-13-8-12(17(21)22)6-5-10(13)3/h5-6,8-9H,7H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZZCRVIAQSPEYGQ-UHFFFAOYSA-N
XLogP3.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
CID 119219452
3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-propan-2-yloxybenzoic acid
CID 120517845
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
2-[[(2S)-butan-2-yl]amino]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 11349692
N-(5-amino-2-methylphenyl)-4-methyl-2-propyl-1,3-thiazole-5-carboxamide
CID 120569197
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 56504628
4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 120522326
2-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 75429423
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
2-benzyl-4-methyl-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55705154
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid (CID 91644928) is 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1sc(CC(C)C)nc1C.
What is the InChIKey of 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid?
The InChIKey is ZZCRVIAQSPEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-9(2)7-14-18-11(4)15(23-14)16(20)19-13-8-12(17(21)22)6-5-10(13)3/h5-6,8-9H,7H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid?
4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 91644928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).