[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite

C19H11FINOS — CID 71080659

IUPAC[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite
SMILESFc1ccc(-c2ccc(OI)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C19H11FINOS/c20-14-8-5-12(6-9-14)13-7-10-17(23-21)15(11-13)19-22-16-3-1-2-4-18(16)24-19/h1-11H
InChIKeyDJUPSMAXVJUHGR-UHFFFAOYSA-N
MW447.27 g/mol
LogP6.50
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite

[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite (PubChem CID 71080659) has the molecular formula C19H11FINOS and a molecular weight of 447.27 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite
PubChem CID71080659
Molecular FormulaC19H11FINOS
Molecular Weight447.27 g/mol
Exact Mass446.96
IUPAC Name[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite
SMILESFc1ccc(-c2ccc(OI)c(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C19H11FINOS/c20-14-8-5-12(6-9-14)13-7-10-17(23-21)15(11-13)19-22-16-3-1-2-4-18(16)24-19/h1-11H
InChIKeyDJUPSMAXVJUHGR-UHFFFAOYSA-N
XLogP6.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605
5-Fluoro-2-(3-hydroxyphenyl)benzothiazole
CID 404991
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
5-Fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
5-Fluoro-2-(4-methoxyphenyl)-1,3-benzothiazole
CID 11521752
5-Fluoro-2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole
CID 11651967
5-Fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole
CID 11675390

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite (CID 71080659) is [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite is Fc1ccc(-c2ccc(OI)c(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite?
The InChIKey is DJUPSMAXVJUHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FINOS/c20-14-8-5-12(6-9-14)13-7-10-17(23-21)15(11-13)19-22-16-3-1-2-4-18(16)24-19/h1-11H.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite?
[2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite has a molecular weight of 447.27 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenyl] hypoiodite is sourced from PubChem (CID 71080659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).