6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride

C9H12ClNO2S — CID 161314821

IUPAC6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride
SMILESCC1CCc2nc(C(=O)O)sc2C1.Cl
InChIInChI=1S/C9H11NO2S.ClH/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12;/h5H,2-4H2,1H3,(H,11,12);1H
InChIKeyOUBCRRQZCJEHHQ-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.39
Rot. Bonds1

About 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride

6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride (PubChem CID 161314821) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride
PubChem CID161314821
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride
SMILESCC1CCc2nc(C(=O)O)sc2C1.Cl
InChIInChI=1S/C9H11NO2S.ClH/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12;/h5H,2-4H2,1H3,(H,11,12);1H
InChIKeyOUBCRRQZCJEHHQ-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride (CID 161314821) is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride is CC1CCc2nc(C(=O)O)sc2C1.Cl.
What is the InChIKey of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride?
The InChIKey is OUBCRRQZCJEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.ClH/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12;/h5H,2-4H2,1H3,(H,11,12);1H.
What are the key properties of 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride?
6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride has a molecular weight of 233.72 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 161314821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).