3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid

C17H20N2O3S — CID 119219452

IUPAC3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc(C(C)(C)C)nc1C
InChIInChI=1S/C17H20N2O3S/c1-9-6-7-11(15(21)22)8-12(9)19-14(20)13-10(2)18-16(23-13)17(3,4)5/h6-8H,1-5H3,(H,19,20)(H,21,22)
InChIKeyOBQGAIUNYSOWRS-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.01
Rot. Bonds3

About 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid

3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 119219452) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
PubChem CID119219452
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc(C(C)(C)C)nc1C
InChIInChI=1S/C17H20N2O3S/c1-9-6-7-11(15(21)22)8-12(9)19-14(20)13-10(2)18-16(23-13)17(3,4)5/h6-8H,1-5H3,(H,19,20)(H,21,22)
InChIKeyOBQGAIUNYSOWRS-UHFFFAOYSA-N
XLogP4.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[4-methyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 91644928
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
2-tert-butyl-N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47086686
3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid
CID 137147737
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid
CID 67125632
2-[[(2S)-butan-2-yl]amino]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 11349692
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
3-[(5-carboxy-2-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53271000
2-tert-butyl-4-methyl-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 48980632
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid (CID 119219452) is 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1sc(C(C)(C)C)nc1C.
What is the InChIKey of 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is OBQGAIUNYSOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-9-6-7-11(15(21)22)8-12(9)19-14(20)13-10(2)18-16(23-13)17(3,4)5/h6-8H,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid?
3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 332.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 119219452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).