2-(3-iodophenyl)-1,2-benzothiazol-3-one

C13H8INOS — CID 25181207

IUPAC2-(3-iodophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cccc(I)c1
InChIInChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
InChIKeyPHZMAJFIJFHPHX-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.66
Rot. Bonds1

About 2-(3-iodophenyl)-1,2-benzothiazol-3-one

2-(3-iodophenyl)-1,2-benzothiazol-3-one (PubChem CID 25181207) has the molecular formula C13H8INOS and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-(3-iodophenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3-iodophenyl)-1,2-benzothiazol-3-one
PubChem CID25181207
Molecular FormulaC13H8INOS
Molecular Weight353.18 g/mol
Exact Mass352.94
IUPAC Name2-(3-iodophenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cccc(I)c1
InChIInChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
InChIKeyPHZMAJFIJFHPHX-UHFFFAOYSA-N
XLogP3.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3-iodophenyl)-1,2-benzothiazol-3-one (CID 25181207) is 2-(3-iodophenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3-iodophenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3-iodophenyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-1,2-benzothiazol-3-one?
The InChIKey is PHZMAJFIJFHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H.
What are the key properties of 2-(3-iodophenyl)-1,2-benzothiazol-3-one?
2-(3-iodophenyl)-1,2-benzothiazol-3-one has a molecular weight of 353.18 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 25181207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).