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

C8H11ClN2O2S — CID 119041795

IUPAC2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
SMILESCl.Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C8H10N2O2S.ClH/c9-8-10-6-4(7(11)12)2-1-3-5(6)13-8;/h4H,1-3H2,(H2,9,10)(H,11,12);1H
InChIKeyUUWRGZQLLPSDGW-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.65
Rot. Bonds1

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

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride (PubChem CID 119041795) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
PubChem CID119041795
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
SMILESCl.Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C8H10N2O2S.ClH/c9-8-10-6-4(7(11)12)2-1-3-5(6)13-8;/h4H,1-3H2,(H2,9,10)(H,11,12);1H
InChIKeyUUWRGZQLLPSDGW-UHFFFAOYSA-N
XLogP1.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 87488588
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64976468
4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 166337908
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 87487579
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
CID 90303456
4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166337907
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride (CID 119041795) is 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride is Cl.Nc1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
The InChIKey is UUWRGZQLLPSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S.ClH/c9-8-10-6-4(7(11)12)2-1-3-5(6)13-8;/h4H,1-3H2,(H2,9,10)(H,11,12);1H.
What are the key properties of 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride?
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride has a molecular weight of 234.71 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119041795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).