ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C26H23FN4O4S — CID 41201267

About ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41201267) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 41201267
• Molecular Formula: C26H23FN4O4S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.14
• IUPAC Name: ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C26H23FN4O4S/c1-2-35-25(34)18-5-9-20(10-6-18)29-23(32)14-22-24(33)31(21-11-7-19(27)8-12-21)26(36)30(22)16-17-4-3-13-28-15-17/h3-13,15,22H,2,14,16H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: NMTKDVXCBCMTGU-QFIPXVFZSA-N
• XLogP: 3.93
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.93
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 ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 41201267) is ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccnc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is NMTKDVXCBCMTGU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-2-35-25(34)18-5-9-20(10-6-18)29-23(32)14-22-24(33)31(21-11-7-19(27)8-12-21)26(36)30(22)16-17-4-3-13-28-15-17/h3-13,15,22H,2,14,16H2,1H3,(H,29,32)/t22-/m0/s1.

What are the key properties of ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 506.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41201267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).