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

C9H11NO2S — CID 96621503

IUPAC(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(s1)CCC[C@@H]2C(=O)O
InChIInChI=1S/C9H11NO2S/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h6H,2-4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyVFRODOHJPWZONY-LURJTMIESA-N
MW197.26 g/mol
LogP1.96
Rot. Bonds1

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

(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 96621503) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID96621503
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(s1)CCC[C@@H]2C(=O)O
InChIInChI=1S/C9H11NO2S/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h6H,2-4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyVFRODOHJPWZONY-LURJTMIESA-N
XLogP1.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395780
2-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-4-carboxylic acid
CID 82398325
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 106819031
2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 107537454
2-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395559
ethyl (4S)-2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate;hydrobromide
CID 161008267
(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 129329847

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 96621503) is (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is Cc1nc2c(s1)CCC[C@@H]2C(=O)O.
What is the InChIKey of (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is VFRODOHJPWZONY-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h6H,2-4H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 96621503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).