N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C27H22Cl2N4O3S — CID 100577032

About N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100577032) has the molecular formula C27H22Cl2N4O3S and a molecular weight of 553.47 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100577032
• Molecular Formula: C27H22Cl2N4O3S
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl
• InChI: InChI=1S/C27H22Cl2N4O3S/c1-35-15-24(34)31-20-10-9-18(14-19(20)29)33-26(25(32-27(33)37)21-4-2-3-13-30-21)23-12-11-22(36-23)16-5-7-17(28)8-6-16/h2-14,25-26H,15H2,1H3,(H,31,34)(H,32,37)/t25-,26-/m0/s1
• InChIKey: XIGHJBCMXLDHGA-UIOOFZCWSA-N
• XLogP: 6.41
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	6.41
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-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100577032) is N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is XIGHJBCMXLDHGA-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3S/c1-35-15-24(34)31-20-10-9-18(14-19(20)29)33-26(25(32-27(33)37)21-4-2-3-13-30-21)23-12-11-22(36-23)16-5-7-17(28)8-6-16/h2-14,25-26H,15H2,1H3,(H,31,34)(H,32,37)/t25-,26-/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 553.47 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100577032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).