5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide

C23H20Cl2N4O3S — CID 58553163

About 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide

5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide (PubChem CID 58553163) has the molecular formula C23H20Cl2N4O3S and a molecular weight of 503.41 g/mol. Its IUPAC name is 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide
• PubChem CID: 58553163
• Molecular Formula: C23H20Cl2N4O3S
• Molecular Weight: 503.41 g/mol
• Exact Mass: 502.06
• IUPAC Name: 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(CC(=O)CCC(N)=O)c3)C2=S)cc1Cl
• InChI: InChI=1S/C23H20Cl2N4O3S/c1-23(2)21(32)28(14-5-8-19(27-3)18(25)12-14)22(33)29(23)15-4-7-17(24)13(10-15)11-16(30)6-9-20(26)31/h4-5,7-8,10,12H,6,9,11H2,1-2H3,(H2,26,31)
• InChIKey: MAZHXFWTZPMPCK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide?

The IUPAC name of 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide (CID 58553163) is 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide.

What is the SMILES notation for 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide?

The canonical SMILES for 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(Cl)c(CC(=O)CCC(N)=O)c3)C2=S)cc1Cl.

What is the InChIKey of 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide?

The InChIKey is MAZHXFWTZPMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3S/c1-23(2)21(32)28(14-5-8-19(27-3)18(25)12-14)22(33)29(23)15-4-7-17(24)13(10-15)11-16(30)6-9-20(26)31/h4-5,7-8,10,12H,6,9,11H2,1-2H3,(H2,26,31).

What are the key properties of 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide?

5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide has a molecular weight of 503.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-4-oxopentanamide is sourced from PubChem (CID 58553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).