N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C24H17Cl2FN4O3S — CID 1265147

About N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 1265147) has the molecular formula C24H17Cl2FN4O3S and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• PubChem CID: 1265147
• Molecular Formula: C24H17Cl2FN4O3S
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.04
• IUPAC Name: N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• SMILES: O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1Cl
• InChI: InChI=1S/C24H17Cl2FN4O3S/c25-15-8-10-17(11-9-15)30-23(34)20(13-21(32)28-19-7-2-1-6-18(19)26)31(24(30)35)29-22(33)14-4-3-5-16(27)12-14/h1-12,20H,13H2,(H,28,32)(H,29,33)/t20-/m1/s1
• InChIKey: XJJYTXBBDMRJSR-HXUWFJFHSA-N
• XLogP: 4.81
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 1265147) is N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

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

The canonical SMILES for N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1Cl.

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

The InChIKey is XJJYTXBBDMRJSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O3S/c25-15-8-10-17(11-9-15)30-23(34)20(13-21(32)28-19-7-2-1-6-18(19)26)31(24(30)35)29-22(33)14-4-3-5-16(27)12-14/h1-12,20H,13H2,(H,28,32)(H,29,33)/t20-/m1/s1.

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

N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 531.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 1265147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).