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

C15H16N2O3S — CID 120522326

IUPAC4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cnc(C(C)C)s1
InChIInChI=1S/C15H16N2O3S/c1-8(2)14-16-7-12(21-14)13(18)17-11-6-10(15(19)20)5-4-9(11)3/h4-8H,1-3H3,(H,17,18)(H,19,20)
InChIKeyZFFCJQYADXYLPU-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.53
Rot. Bonds4

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

4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 120522326) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID120522326
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cnc(C(C)C)s1
InChIInChI=1S/C15H16N2O3S/c1-8(2)14-16-7-12(21-14)13(18)17-11-6-10(15(19)20)5-4-9(11)3/h4-8H,1-3H3,(H,17,18)(H,19,20)
InChIKeyZFFCJQYADXYLPU-UHFFFAOYSA-N
XLogP3.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid
CID 67125632
4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030925
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-2-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-5-carboxamide
CID 11750521
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
2-bromo-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 58786259
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
3-[(5-carboxy-2-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53271000
3-[(5-chloropyrazine-2-carbonyl)amino]-4-methylbenzoic acid
CID 107371391
2-methyl-2-[4-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]phenyl]propanoic acid
CID 120528728
4-methyl-3-(pyridine-2-carbonylamino)benzoic acid
CID 16771811
4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 91644928
3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
CID 119219452

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 120522326) is 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1cnc(C(C)C)s1.
What is the InChIKey of 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is ZFFCJQYADXYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-8(2)14-16-7-12(21-14)13(18)17-11-6-10(15(19)20)5-4-9(11)3/h4-8H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 120522326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).