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

C17H11Cl2FN2OS2 — CID 28958391

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

(3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 28958391) has the molecular formula C17H11Cl2FN2OS2 and a molecular weight of 413.33 g/mol. Its IUPAC name is (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

• Compound Name: (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• PubChem CID: 28958391
• Molecular Formula: C17H11Cl2FN2OS2
• Molecular Weight: 413.33 g/mol
• Exact Mass: 411.97
• IUPAC Name: (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• SMILES: O=C1[C@H]2CS[C@@H](c3ccc(Cl)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C17H11Cl2FN2OS2/c18-10-3-1-9(2-4-10)16-22-14(8-25-16)15(23)21(17(22)24)11-5-6-13(20)12(19)7-11/h1-7,14,16H,8H2/t14-,16+/m1/s1
• InChIKey: VXSXRYWJAGHDAH-ZBFHGGJFSA-N
• XLogP: 4.88
• 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	413.33
LogP ≤ 5	4.88
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 (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The IUPAC name of (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 28958391) is (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

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

The canonical SMILES for (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is O=C1[C@H]2CS[C@@H](c3ccc(Cl)cc3)N2C(=S)N1c1ccc(F)c(Cl)c1.

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

The InChIKey is VXSXRYWJAGHDAH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H11Cl2FN2OS2/c18-10-3-1-9(2-4-10)16-22-14(8-25-16)15(23)21(17(22)24)11-5-6-13(20)12(19)7-11/h1-7,14,16H,8H2/t14-,16+/m1/s1.

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

(3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 413.33 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7aS)-6-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 28958391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).