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

C25H20BrClN4O3S — CID 5017596

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

N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide (PubChem CID 5017596) has the molecular formula C25H20BrClN4O3S and a molecular weight of 571.88 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide.

Molecular Properties

• Compound Name: N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
• PubChem CID: 5017596
• Molecular Formula: C25H20BrClN4O3S
• Molecular Weight: 571.88 g/mol
• Exact Mass: 570.01
• IUPAC Name: N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
• SMILES: O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H20BrClN4O3S/c26-18-8-6-17(7-9-18)23(33)29-31-21(14-22(32)28-20-12-10-19(27)11-13-20)24(34)30(25(31)35)15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,28,32)(H,29,33)
• InChIKey: CNEXHHMALRANDV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.88
LogP ≤ 5	4.77
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-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide?

The IUPAC name of N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide (CID 5017596) is N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide.

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

The canonical SMILES for N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide is O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1.

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

The InChIKey is CNEXHHMALRANDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN4O3S/c26-18-8-6-17(7-9-18)23(33)29-31-21(14-22(32)28-20-12-10-19(27)11-13-20)24(34)30(25(31)35)15-16-4-2-1-3-5-16/h1-13,21H,14-15H2,(H,28,32)(H,29,33).

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

N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide has a molecular weight of 571.88 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide is sourced from PubChem (CID 5017596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).