[2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite

C18H13F2IN2O3S — CID 71020014

About [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite

[2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite (PubChem CID 71020014) has the molecular formula C18H13F2IN2O3S and a molecular weight of 502.28 g/mol. Its IUPAC name is [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite.

Molecular Properties

• Compound Name: [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite
• PubChem CID: 71020014
• Molecular Formula: C18H13F2IN2O3S
• Molecular Weight: 502.28 g/mol
• Exact Mass: 501.97
• IUPAC Name: [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite
• SMILES: O=C(COI)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
• InChI: InChI=1S/C18H13F2IN2O3S/c19-11-5-6-14(20)12(9-11)17-22-23(16(24)10-26-21)18(27-17)7-8-25-15-4-2-1-3-13(15)18/h1-6,9H,7-8,10H2
• InChIKey: QLEKCRMJSQLFDR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.28
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite?

The IUPAC name of [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite (CID 71020014) is [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite.

What is the SMILES notation for [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite?

The canonical SMILES for [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite is O=C(COI)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.

What is the InChIKey of [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite?

The InChIKey is QLEKCRMJSQLFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2IN2O3S/c19-11-5-6-14(20)12(9-11)17-22-23(16(24)10-26-21)18(27-17)7-8-25-15-4-2-1-3-13(15)18/h1-6,9H,7-8,10H2.

What are the key properties of [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite?

[2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite has a molecular weight of 502.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite is sourced from PubChem (CID 71020014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).