6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid

C8H5ClN2O3S — CID 89378309

IUPAC6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid
SMILESNc1c(C(=O)O)cc2[nH]c(=O)sc2c1Cl
InChIInChI=1S/C8H5ClN2O3S/c9-4-5(10)2(7(12)13)1-3-6(4)15-8(14)11-3/h1H,10H2,(H,11,14)(H,12,13)
InChIKeyYWTMCBYKBVGTNJ-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.52
Rot. Bonds1

About 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid

6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid (PubChem CID 89378309) has the molecular formula C8H5ClN2O3S and a molecular weight of 244.66 g/mol. Its IUPAC name is 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid
PubChem CID89378309
Molecular FormulaC8H5ClN2O3S
Molecular Weight244.66 g/mol
Exact Mass243.97
IUPAC Name6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid
SMILESNc1c(C(=O)O)cc2[nH]c(=O)sc2c1Cl
InChIInChI=1S/C8H5ClN2O3S/c9-4-5(10)2(7(12)13)1-3-6(4)15-8(14)11-3/h1H,10H2,(H,11,14)(H,12,13)
InChIKeyYWTMCBYKBVGTNJ-UHFFFAOYSA-N
XLogP1.52
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid (CID 89378309) is 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid is Nc1c(C(=O)O)cc2[nH]c(=O)sc2c1Cl.
What is the InChIKey of 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is YWTMCBYKBVGTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S/c9-4-5(10)2(7(12)13)1-3-6(4)15-8(14)11-3/h1H,10H2,(H,11,14)(H,12,13).
What are the key properties of 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid?
6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 244.66 g/mol, XLogP of 1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-chloro-2-oxo-3H-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 89378309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).