methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

C25H22FN3O4S2 — CID 28748799

About methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 28748799) has the molecular formula C25H22FN3O4S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 28748799
• Molecular Formula: C25H22FN3O4S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.10
• IUPAC Name: methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1
• InChI: InChI=1S/C25H22FN3O4S2/c1-33-24(32)17-6-10-19(11-7-17)27-22(30)13-21-23(31)29(14-16-4-8-18(26)9-5-16)25(34)28(21)15-20-3-2-12-35-20/h2-12,21H,13-15H2,1H3,(H,27,30)/t21-/m0/s1
• InChIKey: YIKYPSBLARCCJW-NRFANRHFSA-N
• XLogP: 4.20
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 28748799) is methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1.

What is the InChIKey of methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is YIKYPSBLARCCJW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22FN3O4S2/c1-33-24(32)17-6-10-19(11-7-17)27-22(30)13-21-23(31)29(14-16-4-8-18(26)9-5-16)25(34)28(21)15-20-3-2-12-35-20/h2-12,21H,13-15H2,1H3,(H,27,30)/t21-/m0/s1.

What are the key properties of methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 511.60 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 28748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).