2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride

C9H9ClN2O2S — CID 167726315

IUPAC2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride
SMILESCl.NCc1nc2c(C(=O)O)cccc2s1
InChIInChI=1S/C9H8N2O2S.ClH/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7;/h1-3H,4,10H2,(H,12,13);1H
InChIKeyJUOSZXWQPIUAHE-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.88
Rot. Bonds2

About 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride

2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride (PubChem CID 167726315) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride
PubChem CID167726315
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride
SMILESCl.NCc1nc2c(C(=O)O)cccc2s1
InChIInChI=1S/C9H8N2O2S.ClH/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7;/h1-3H,4,10H2,(H,12,13);1H
InChIKeyJUOSZXWQPIUAHE-UHFFFAOYSA-N
XLogP1.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
CID 71743774
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3-benzothiazole-4-carboxylic acid
CID 167035962
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
phenyl-(2-phenyl-1,3-benzothiazol-4-yl)methanone
CID 135027581
[1,2]thiazolo[5,4-b]quinoline-8-carboxylic acid
CID 11424722
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
quinoline-2,8-dicarboxylic acid
CID 19033995
2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
CID 84786616
4-(aminomethyl)-1,2-benzothiazole-3-carboxylic acid
CID 84780187
palladium;quinoline-8-carboxylic acid
CID 174945118

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride (CID 167726315) is 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride is Cl.NCc1nc2c(C(=O)O)cccc2s1.
What is the InChIKey of 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The InChIKey is JUOSZXWQPIUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S.ClH/c10-4-7-11-8-5(9(12)13)2-1-3-6(8)14-7;/h1-3H,4,10H2,(H,12,13);1H.
What are the key properties of 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride has a molecular weight of 244.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-benzothiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 167726315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).