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

C15H15NO3S — CID 82134924

IUPAC2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(-c2nc3c(s2)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C15H15NO3S/c1-19-11-5-2-9(3-6-11)14-16-12-7-4-10(15(17)18)8-13(12)20-14/h2-3,5-6,10H,4,7-8H2,1H3,(H,17,18)
InChIKeyWALQPFOKTJKUEU-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.01
Rot. Bonds3

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

2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82134924) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID82134924
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(-c2nc3c(s2)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C15H15NO3S/c1-19-11-5-2-9(3-6-11)14-16-12-7-4-10(15(17)18)8-13(12)20-14/h2-3,5-6,10H,4,7-8H2,1H3,(H,17,18)
InChIKeyWALQPFOKTJKUEU-UHFFFAOYSA-N
XLogP3.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
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
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203078
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
(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
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-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 82134924) is 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is COc1ccc(-c2nc3c(s2)CC(C(=O)O)CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is WALQPFOKTJKUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-19-11-5-2-9(3-6-11)14-16-12-7-4-10(15(17)18)8-13(12)20-14/h2-3,5-6,10H,4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82134924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).