2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

C15H15NO2S — CID 82134562

IUPAC2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cccc(-c2nc3c(s2)CC(C(=O)O)CC3)c1
InChIInChI=1S/C15H15NO2S/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15(17)18)8-13(12)19-14/h2-4,7,11H,5-6,8H2,1H3,(H,17,18)
InChIKeyPUKOMECFQOIHKZ-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.31
Rot. Bonds2

About 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82134562) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID82134562
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cccc(-c2nc3c(s2)CC(C(=O)O)CC3)c1
InChIInChI=1S/C15H15NO2S/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15(17)18)8-13(12)19-14/h2-4,7,11H,5-6,8H2,1H3,(H,17,18)
InChIKeyPUKOMECFQOIHKZ-UHFFFAOYSA-N
XLogP3.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134924
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134970
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 59167670
2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922
N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 15101103

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 82134562) is 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is Cc1cccc(-c2nc3c(s2)CC(C(=O)O)CC3)c1.
What is the InChIKey of 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is PUKOMECFQOIHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-9-3-2-4-10(7-9)14-16-12-6-5-11(15(17)18)8-13(12)19-14/h2-4,7,11H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82134562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).