(3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C19H16F2N2O2S2 — CID 29091841

About (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 29091841) has the molecular formula C19H16F2N2O2S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

• Compound Name: (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• PubChem CID: 29091841
• Molecular Formula: C19H16F2N2O2S2
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.06
• IUPAC Name: (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• SMILES: Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccccc4OC(F)F)C(=S)N32)cc1
• InChI: InChI=1S/C19H16F2N2O2S2/c1-11-6-8-12(9-7-11)17-23-14(10-27-17)16(24)22(19(23)26)13-4-2-3-5-15(13)25-18(20)21/h2-9,14,17-18H,10H2,1H3/t14-,17-/m1/s1
• InChIKey: XHXXKNMXQVKYCW-RHSMWYFYSA-N
• XLogP: 4.34
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The IUPAC name of (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 29091841) is (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

What is the SMILES notation for (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The canonical SMILES for (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4ccccc4OC(F)F)C(=S)N32)cc1.

What is the InChIKey of (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The InChIKey is XHXXKNMXQVKYCW-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S2/c1-11-6-8-12(9-7-11)17-23-14(10-27-17)16(24)22(19(23)26)13-4-2-3-5-15(13)25-18(20)21/h2-9,14,17-18H,10H2,1H3/t14-,17-/m1/s1.

What are the key properties of (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

(3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 406.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7aS)-6-[2-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 29091841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).