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

C15H14ClNO3S — CID 106819031

IUPAC2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C15H14ClNO3S/c1-20-11-7-8(16)5-6-9(11)14-17-13-10(15(18)19)3-2-4-12(13)21-14/h5-7,10H,2-4H2,1H3,(H,18,19)
InChIKeyBIYHRVZVMSFTRH-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.98
Rot. Bonds3

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

2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 106819031) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID106819031
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C15H14ClNO3S/c1-20-11-7-8(16)5-6-9(11)14-17-13-10(15(18)19)3-2-4-12(13)21-14/h5-7,10H,2-4H2,1H3,(H,18,19)
InChIKeyBIYHRVZVMSFTRH-UHFFFAOYSA-N
XLogP3.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 107537454
2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 107935405
2-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395638
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945634
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395559
2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470129
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
2-(5-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395624
2-(6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114937608
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 106819031) is 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is COc1cc(Cl)ccc1-c1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is BIYHRVZVMSFTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-20-11-7-8(16)5-6-9(11)14-17-13-10(15(18)19)3-2-4-12(13)21-14/h5-7,10H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 323.80 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 106819031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).