5-chloro-1,3-benzothiazole-2-sulfinate

C7H3ClNO2S2- — CID 174695193

IUPAC5-chloro-1,3-benzothiazole-2-sulfinate
SMILESO=S([O-])c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C7H4ClNO2S2/c8-4-1-2-6-5(3-4)9-7(12-6)13(10)11/h1-3H,(H,10,11)/p-1
InChIKeyANLFTGXQTSJOEF-UHFFFAOYSA-M
MW232.69 g/mol
LogP2.19
Rot. Bonds1

About 5-chloro-1,3-benzothiazole-2-sulfinate

5-chloro-1,3-benzothiazole-2-sulfinate (PubChem CID 174695193) has the molecular formula C7H3ClNO2S2- and a molecular weight of 232.69 g/mol. Its IUPAC name is 5-chloro-1,3-benzothiazole-2-sulfinate.

Molecular Properties

Compound Name5-chloro-1,3-benzothiazole-2-sulfinate
PubChem CID174695193
Molecular FormulaC7H3ClNO2S2-
Molecular Weight232.69 g/mol
Exact Mass231.93
IUPAC Name5-chloro-1,3-benzothiazole-2-sulfinate
SMILESO=S([O-])c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C7H4ClNO2S2/c8-4-1-2-6-5(3-4)9-7(12-6)13(10)11/h1-3H,(H,10,11)/p-1
InChIKeyANLFTGXQTSJOEF-UHFFFAOYSA-M
XLogP2.19
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1,3-benzothiazole-2-sulfinate with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
sodium 5-chloro-1-benzothiophene-2-sulfinate
CID 165453756
5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
5-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 43306502
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
5-chloro-N-(5-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43307023
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
1-(5-chloro-1,3-benzothiazol-2-yl)cyclopropan-1-amine
CID 65465187
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
1-N-(5-chloro-1,3-benzothiazol-2-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106760291
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-benzothiazole-2-sulfinate?
The IUPAC name of 5-chloro-1,3-benzothiazole-2-sulfinate (CID 174695193) is 5-chloro-1,3-benzothiazole-2-sulfinate.
What is the SMILES notation for 5-chloro-1,3-benzothiazole-2-sulfinate?
The canonical SMILES for 5-chloro-1,3-benzothiazole-2-sulfinate is O=S([O-])c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-1,3-benzothiazole-2-sulfinate?
The InChIKey is ANLFTGXQTSJOEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNO2S2/c8-4-1-2-6-5(3-4)9-7(12-6)13(10)11/h1-3H,(H,10,11)/p-1.
What are the key properties of 5-chloro-1,3-benzothiazole-2-sulfinate?
5-chloro-1,3-benzothiazole-2-sulfinate has a molecular weight of 232.69 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-benzothiazole-2-sulfinate is sourced from PubChem (CID 174695193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).