7-chloro-1,3-benzothiazole-2-thiolate

C7H3ClNS2- — CID 86306807

IUPAC7-chloro-1,3-benzothiazole-2-thiolate
SMILES[S-]c1nc2cccc(Cl)c2s1
InChIInChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)/p-1
InChIKeyVPDPFMGWDPYVEK-UHFFFAOYSA-M
MW200.70 g/mol
LogP2.86
Rot. Bonds

About 7-chloro-1,3-benzothiazole-2-thiolate

7-chloro-1,3-benzothiazole-2-thiolate (PubChem CID 86306807) has the molecular formula C7H3ClNS2- and a molecular weight of 200.70 g/mol. Its IUPAC name is 7-chloro-1,3-benzothiazole-2-thiolate.

Molecular Properties

Compound Name7-chloro-1,3-benzothiazole-2-thiolate
PubChem CID86306807
Molecular FormulaC7H3ClNS2-
Molecular Weight200.70 g/mol
Exact Mass199.94
IUPAC Name7-chloro-1,3-benzothiazole-2-thiolate
SMILES[S-]c1nc2cccc(Cl)c2s1
InChIInChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)/p-1
InChIKeyVPDPFMGWDPYVEK-UHFFFAOYSA-M
XLogP2.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.70
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
CID 79872379
5-(7-chloro-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 107704631
7-chloro-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306199
7-chloro-N-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306599
2-chloro-5-(7-chloro-1,3-benzothiazol-2-yl)aniline
CID 43306332
1-(7-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 55078389
1-amino-1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-ol
CID 43306322
7-chloro-N-(2,3,5,6-tetrafluorophenyl)-1,3-benzothiazol-2-amine
CID 107645443
7-chloro-N-(2-iodophenyl)-1,3-benzothiazol-2-amine
CID 43305001
7-chloro-N-(2,3-dimethylcyclopentyl)-1,3-benzothiazol-2-amine
CID 64922438
1-(7-chloro-1,3-benzothiazol-2-yl)-N-ethylethanamine
CID 79872468

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,3-benzothiazole-2-thiolate?
The IUPAC name of 7-chloro-1,3-benzothiazole-2-thiolate (CID 86306807) is 7-chloro-1,3-benzothiazole-2-thiolate.
What is the SMILES notation for 7-chloro-1,3-benzothiazole-2-thiolate?
The canonical SMILES for 7-chloro-1,3-benzothiazole-2-thiolate is [S-]c1nc2cccc(Cl)c2s1.
What is the InChIKey of 7-chloro-1,3-benzothiazole-2-thiolate?
The InChIKey is VPDPFMGWDPYVEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)/p-1.
What are the key properties of 7-chloro-1,3-benzothiazole-2-thiolate?
7-chloro-1,3-benzothiazole-2-thiolate has a molecular weight of 200.70 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,3-benzothiazole-2-thiolate is sourced from PubChem (CID 86306807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).