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

C24H17BrClFN4O3S — CID 3555064

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

N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 3555064) has the molecular formula C24H17BrClFN4O3S and a molecular weight of 575.85 g/mol. Its IUPAC name is N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• PubChem CID: 3555064
• Molecular Formula: C24H17BrClFN4O3S
• Molecular Weight: 575.85 g/mol
• Exact Mass: 573.99
• IUPAC Name: N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
• SMILES: O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1cccc(Br)c1
• InChI: InChI=1S/C24H17BrClFN4O3S/c25-15-4-2-6-18(12-15)28-21(32)13-20-23(34)30(19-9-7-16(26)8-10-19)24(35)31(20)29-22(33)14-3-1-5-17(27)11-14/h1-12,20H,13H2,(H,28,32)(H,29,33)
• InChIKey: QLXMMPSFSOLHME-UHFFFAOYSA-N
• XLogP: 4.92
• 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	575.85
LogP ≤ 5	4.92
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-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 3555064) is N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

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

The canonical SMILES for N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1cccc(Br)c1.

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

The InChIKey is QLXMMPSFSOLHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClFN4O3S/c25-15-4-2-6-18(12-15)28-21(32)13-20-23(34)30(19-9-7-16(26)8-10-19)24(35)31(20)29-22(33)14-3-1-5-17(27)11-14/h1-12,20H,13H2,(H,28,32)(H,29,33).

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

N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 575.85 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 3555064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).