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

C24H17Cl3N4O3S — CID 4224283

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

4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4224283) has the molecular formula C24H17Cl3N4O3S and a molecular weight of 547.85 g/mol. Its IUPAC name is 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 4224283
• Molecular Formula: C24H17Cl3N4O3S
• Molecular Weight: 547.85 g/mol
• Exact Mass: 546.01
• IUPAC Name: 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl
• InChI: InChI=1S/C24H17Cl3N4O3S/c25-15-7-5-14(6-8-15)22(33)29-31-20(13-21(32)28-19-4-2-1-3-18(19)27)23(34)30(24(31)35)17-11-9-16(26)10-12-17/h1-12,20H,13H2,(H,28,32)(H,29,33)
• InChIKey: KHTHQZVDIPRDKY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.85
LogP ≤ 5	5.32
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 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4224283) is 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl.

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

The InChIKey is KHTHQZVDIPRDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O3S/c25-15-7-5-14(6-8-15)22(33)29-31-20(13-21(32)28-19-4-2-1-3-18(19)27)23(34)30(24(31)35)17-11-9-16(26)10-12-17/h1-12,20H,13H2,(H,28,32)(H,29,33).

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

4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 547.85 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4224283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).