4-iodo-1,2-benzothiazol-3-one

C7H4INOS — CID 166608692

IUPAC4-iodo-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(I)c12
InChIInChI=1S/C7H4INOS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
InChIKeyCJZKRQJRVFJCIG-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.19
Rot. Bonds

About 4-iodo-1,2-benzothiazol-3-one

4-iodo-1,2-benzothiazol-3-one (PubChem CID 166608692) has the molecular formula C7H4INOS and a molecular weight of 277.09 g/mol. Its IUPAC name is 4-iodo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-iodo-1,2-benzothiazol-3-one
PubChem CID166608692
Molecular FormulaC7H4INOS
Molecular Weight277.09 g/mol
Exact Mass276.91
IUPAC Name4-iodo-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(I)c12
InChIInChI=1S/C7H4INOS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10)
InChIKeyCJZKRQJRVFJCIG-UHFFFAOYSA-N
XLogP2.19
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,2-benzothiazol-3-one?
The IUPAC name of 4-iodo-1,2-benzothiazol-3-one (CID 166608692) is 4-iodo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-iodo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-iodo-1,2-benzothiazol-3-one is O=c1[nH]sc2cccc(I)c12.
What is the InChIKey of 4-iodo-1,2-benzothiazol-3-one?
The InChIKey is CJZKRQJRVFJCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INOS/c8-4-2-1-3-5-6(4)7(10)9-11-5/h1-3H,(H,9,10).
What are the key properties of 4-iodo-1,2-benzothiazol-3-one?
4-iodo-1,2-benzothiazol-3-one has a molecular weight of 277.09 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,2-benzothiazol-3-one is sourced from PubChem (CID 166608692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).