6-chloro-1,2-benzothiazol-3-one

C7H4ClNOS — CID 6258

💊View drug profile → ticlatone
IUPAC6-chloro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc(Cl)ccc12
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
InChIKeyPOPOYOKQQAEISW-UHFFFAOYSA-N
MW185.64 g/mol
LogP2.24
Rot. Bonds

About 6-chloro-1,2-benzothiazol-3-one

6-chloro-1,2-benzothiazol-3-one (PubChem CID 6258) has the molecular formula C7H4ClNOS and a molecular weight of 185.64 g/mol. Its IUPAC name is 6-chloro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-chloro-1,2-benzothiazol-3-one
PubChem CID6258
Molecular FormulaC7H4ClNOS
Molecular Weight185.64 g/mol
Exact Mass184.97
IUPAC Name6-chloro-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cc(Cl)ccc12
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
InChIKeyPOPOYOKQQAEISW-UHFFFAOYSA-N
XLogP2.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-Benzisothiazol-3(2H)-one
CID 17520
6-Fluoro-1,2-benzothiazol-3(2H)-one
CID 480272
5-Chloro-1,2-benzisothiazolin-3-one
CID 78040
5-Chlorosaccharin
CID 64790
4-Chloro-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 15567171
6-Chlorosaccharin
CID 100807
2-[2-(4-Chlorophenyl)acetyl]-1,2-benzothiazol-3-one
CID 118724019
2-[3-(4-Chlorophenyl)propanoyl]-1,2-benzothiazol-3-one
CID 118724030
1,2-Benzisothiazol-3(2H)-one, 7-chloro-, 1,1-dioxide
CID 11458619
5-Fluoro-1,2-benzothiazol-3-one
CID 480271
Ticlatone sodium
CID 23715657
1,2-benzisothiazol-3(2h)-one, sodium salt
CID 13238744

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,2-benzothiazol-3-one?
The IUPAC name of 6-chloro-1,2-benzothiazol-3-one (CID 6258) is 6-chloro-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-chloro-1,2-benzothiazol-3-one?
The canonical SMILES for 6-chloro-1,2-benzothiazol-3-one is O=c1[nH]sc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1,2-benzothiazol-3-one?
The InChIKey is POPOYOKQQAEISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10).
What are the key properties of 6-chloro-1,2-benzothiazol-3-one?
6-chloro-1,2-benzothiazol-3-one has a molecular weight of 185.64 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2-benzothiazol-3-one is sourced from PubChem (CID 6258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).