3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid

C13H13NO2S — CID 55165398

IUPAC3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
SMILESCC(C)c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H13NO2S/c1-8(2)12-14-11(7-17-12)9-4-3-5-10(6-9)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyDLZRJDFOKXQMBN-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.63
Rot. Bonds3

About 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid

3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid (PubChem CID 55165398) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
PubChem CID55165398
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
SMILESCC(C)c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H13NO2S/c1-8(2)12-14-11(7-17-12)9-4-3-5-10(6-9)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyDLZRJDFOKXQMBN-UHFFFAOYSA-N
XLogP3.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967623
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
CID 46948691
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
CID 116885597
3-methoxy-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 21358404
4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127709
N-methylsulfonyl-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]methanesulfonamide
CID 166003583
3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152488
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid?
The IUPAC name of 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid (CID 55165398) is 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid?
The canonical SMILES for 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid is CC(C)c1nc(-c2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid?
The InChIKey is DLZRJDFOKXQMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8(2)12-14-11(7-17-12)9-4-3-5-10(6-9)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid?
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 55165398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).