N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C26H23FN4O4S — CID 5171151

About N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 5171151) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• PubChem CID: 5171151
• Molecular Formula: C26H23FN4O4S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• SMILES: COc1ccccc1NC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H23FN4O4S/c1-35-22-13-6-5-12-20(22)28-23(32)15-21-25(34)30(16-17-8-3-2-4-9-17)26(36)31(21)29-24(33)18-10-7-11-19(27)14-18/h2-14,21H,15-16H2,1H3,(H,28,32)(H,29,33)
• InChIKey: PARGCDTZJAPNRP-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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 N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 5171151) is N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is COc1ccccc1NC(=O)CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1.

What is the InChIKey of N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The InChIKey is PARGCDTZJAPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-35-22-13-6-5-12-20(22)28-23(32)15-21-25(34)30(16-17-8-3-2-4-9-17)26(36)31(21)29-24(33)18-10-7-11-19(27)14-18/h2-14,21H,15-16H2,1H3,(H,28,32)(H,29,33).

What are the key properties of N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 506.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 5171151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).