6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C17H11ClF2N2OS2 — CID 5039686

About 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 5039686) has the molecular formula C17H11ClF2N2OS2 and a molecular weight of 396.87 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• PubChem CID: 5039686
• Molecular Formula: C17H11ClF2N2OS2
• Molecular Weight: 396.87 g/mol
• Exact Mass: 396.00
• IUPAC Name: 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• SMILES: O=C1C2CSC(c3ccc(F)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C17H11ClF2N2OS2/c18-12-7-11(5-6-13(12)20)21-15(23)14-8-25-16(22(14)17(21)24)9-1-3-10(19)4-2-9/h1-7,14,16H,8H2
• InChIKey: ADMDMWXBSMKDRQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.87
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 5039686) is 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is O=C1C2CSC(c3ccc(F)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The InChIKey is ADMDMWXBSMKDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2OS2/c18-12-7-11(5-6-13(12)20)21-15(23)14-8-25-16(22(14)17(21)24)9-1-3-10(19)4-2-9/h1-7,14,16H,8H2.

What are the key properties of 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 396.87 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 5039686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).