2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid

C17H15NO2S — CID 107470208

IUPAC2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1ccc(C)c(Cc2nc3ccc(C(=O)O)cc3s2)c1
InChIInChI=1S/C17H15NO2S/c1-10-3-4-11(2)13(7-10)9-16-18-14-6-5-12(17(19)20)8-15(14)21-16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyYVUXYQSQVNZIFC-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid

2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470208) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470208
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1ccc(C)c(Cc2nc3ccc(C(=O)O)cc3s2)c1
InChIInChI=1S/C17H15NO2S/c1-10-3-4-11(2)13(7-10)9-16-18-14-6-5-12(17(19)20)8-15(14)21-16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyYVUXYQSQVNZIFC-UHFFFAOYSA-N
XLogP4.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2,5-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82093695
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
CID 81476230
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid (CID 107470208) is 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid is Cc1ccc(C)c(Cc2nc3ccc(C(=O)O)cc3s2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is YVUXYQSQVNZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-10-3-4-11(2)13(7-10)9-16-18-14-6-5-12(17(19)20)8-15(14)21-16/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).