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

C14H12ClNO2S — CID 82134970

IUPAC2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccccc3Cl)sc2C1
InChIInChI=1S/C14H12ClNO2S/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(17)18)7-12(11)19-13/h1-4,8H,5-7H2,(H,17,18)
InChIKeySYXLVEBJSBZAMI-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.65
Rot. Bonds2

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

2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82134970) has the molecular formula C14H12ClNO2S and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID82134970
Molecular FormulaC14H12ClNO2S
Molecular Weight293.77 g/mol
Exact Mass293.03
IUPAC Name2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccccc3Cl)sc2C1
InChIInChI=1S/C14H12ClNO2S/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(17)18)7-12(11)19-13/h1-4,8H,5-7H2,(H,17,18)
InChIKeySYXLVEBJSBZAMI-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 82303981
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134924
(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 86313335
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 15101103
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 59167670
2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420825
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203078
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 82134970) is 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is O=C(O)C1CCc2nc(-c3ccccc3Cl)sc2C1.
What is the InChIKey of 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is SYXLVEBJSBZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(17)18)7-12(11)19-13/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 293.77 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82134970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).