2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid

C17H15NO2S — CID 107470389

IUPAC2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C)c(-c2nc3ccc(C(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C17H15NO2S/c1-9-6-10(2)15(11(3)7-9)16-18-13-5-4-12(17(19)20)8-14(13)21-16/h4-8H,1-3H3,(H,19,20)
InChIKeyXIAALSPBGVIVML-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.59
Rot. Bonds2

About 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid

2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470389) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470389
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cc(C)c(-c2nc3ccc(C(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C17H15NO2S/c1-9-6-10(2)15(11(3)7-9)16-18-13-5-4-12(17(19)20)8-14(13)21-16/h4-8H,1-3H3,(H,19,20)
InChIKeyXIAALSPBGVIVML-UHFFFAOYSA-N
XLogP4.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic 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

2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 70149287
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(2-fluoro-6-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470295
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470253

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470389) is 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid is Cc1cc(C)c(-c2nc3ccc(C(=O)O)cc3s2)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XIAALSPBGVIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-9-6-10(2)15(11(3)7-9)16-18-13-5-4-12(17(19)20)8-14(13)21-16/h4-8H,1-3H3,(H,19,20).
What are the key properties of 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).