2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride

C8H5Cl2NO2S — CID 70181795

IUPAC2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C8H4ClNO2S.ClH/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8;/h1-3H,(H,11,12);1H
InChIKeyMPHSHCQCIFMQED-UHFFFAOYSA-N
MW250.11 g/mol
LogP3.07
Rot. Bonds1

About 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride

2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride (PubChem CID 70181795) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
PubChem CID70181795
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C8H4ClNO2S.ClH/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8;/h1-3H,(H,11,12);1H
InChIKeyMPHSHCQCIFMQED-UHFFFAOYSA-N
XLogP3.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(methylideneamino)-1,3-benzothiazole-6-carboxylic acid
CID 145348385
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470129
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-chloro-N-pyridazin-1-ium-1-yl-1,3-benzothiazole-6-carboxamide
CID 166006222
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride?
The IUPAC name of 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride (CID 70181795) is 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride?
The canonical SMILES for 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride?
The InChIKey is MPHSHCQCIFMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S.ClH/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8;/h1-3H,(H,11,12);1H.
What are the key properties of 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride?
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride has a molecular weight of 250.11 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 70181795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).