(3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C20H18N2O2S2 — CID 29091952

About (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 29091952) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

• Compound Name: (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• PubChem CID: 29091952
• Molecular Formula: C20H18N2O2S2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.08
• IUPAC Name: (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
• SMILES: CC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C)cc4)N3C2=S)cc1
• InChI: InChI=1S/C20H18N2O2S2/c1-12-3-5-15(6-4-12)19-22-17(11-26-19)18(24)21(20(22)25)16-9-7-14(8-10-16)13(2)23/h3-10,17,19H,11H2,1-2H3/t17-,19+/m0/s1
• InChIKey: LEFWULUUVJJUBM-PKOBYXMFSA-N
• XLogP: 3.95
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	3.95
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,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The IUPAC name of (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 29091952) is (3R,7aR)-6-(4-acetylphenyl)-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,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?

The canonical SMILES for (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is CC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C)cc4)N3C2=S)cc1.

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

The InChIKey is LEFWULUUVJJUBM-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-12-3-5-15(6-4-12)19-22-17(11-26-19)18(24)21(20(22)25)16-9-7-14(8-10-16)13(2)23/h3-10,17,19H,11H2,1-2H3/t17-,19+/m0/s1.

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

(3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 382.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7aR)-6-(4-acetylphenyl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 29091952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).