N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide

C25H20Cl2N4O4S — CID 4247107

About N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide

N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide (PubChem CID 4247107) has the molecular formula C25H20Cl2N4O4S and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
• PubChem CID: 4247107
• Molecular Formula: C25H20Cl2N4O4S
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.06
• IUPAC Name: N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
• InChI: InChI=1S/C25H20Cl2N4O4S/c1-35-20-9-7-15(8-10-20)23(33)29-31-21(14-22(32)28-18-12-16(26)11-17(27)13-18)24(34)30(25(31)36)19-5-3-2-4-6-19/h2-13,21H,14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XYKSOMDNVBKLPC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	4.68
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-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?

The IUPAC name of N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide (CID 4247107) is N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.

What is the InChIKey of N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?

The InChIKey is XYKSOMDNVBKLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4S/c1-35-20-9-7-15(8-10-20)23(33)29-31-21(14-22(32)28-18-12-16(26)11-17(27)13-18)24(34)30(25(31)36)19-5-3-2-4-6-19/h2-13,21H,14H2,1H3,(H,28,32)(H,29,33).

What are the key properties of N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide?

N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide has a molecular weight of 543.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 4247107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).