ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate

C20H17FN2O3S2 — CID 1282099

About ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate

ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate (PubChem CID 1282099) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
• PubChem CID: 1282099
• Molecular Formula: C20H17FN2O3S2
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.07
• IUPAC Name: ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(F)cc4)N3C2=S)cc1
• InChI: InChI=1S/C20H17FN2O3S2/c1-2-26-19(25)13-5-9-15(10-6-13)22-17(24)16-11-28-18(23(16)20(22)27)12-3-7-14(21)8-4-12/h3-10,16,18H,2,11H2,1H3/t16-,18+/m0/s1
• InChIKey: ALDIUEDGGIFVCY-FUHWJXTLSA-N
• XLogP: 3.75
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate?

The IUPAC name of ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate (CID 1282099) is ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate?

The canonical SMILES for ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(F)cc4)N3C2=S)cc1.

What is the InChIKey of ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate?

The InChIKey is ALDIUEDGGIFVCY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-2-26-19(25)13-5-9-15(10-6-13)22-17(24)16-11-28-18(23(16)20(22)27)12-3-7-14(21)8-4-12/h3-10,16,18H,2,11H2,1H3/t16-,18+/m0/s1.

What are the key properties of ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate?

ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R,7aR)-3-(4-fluorophenyl)-7-oxo-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl]benzoate is sourced from PubChem (CID 1282099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).