2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C27H24N4O3S2 — CID 100570945

About 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100570945) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100570945
• Molecular Formula: C27H24N4O3S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1
• InChI: InChI=1S/C27H24N4O3S2/c1-33-17-23(32)29-18-10-12-19(13-11-18)31-26(25(30-27(31)35)21-9-5-6-16-28-21)22-14-15-24(34-22)36-20-7-3-2-4-8-20/h2-16,25-26H,17H2,1H3,(H,29,32)(H,30,35)/t25-,26-/m0/s1
• InChIKey: VEBVKVNXRSPDMP-UIOOFZCWSA-N
• XLogP: 5.59
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100570945) is 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Sc3ccccc3)o2)cc1.

What is the InChIKey of 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is VEBVKVNXRSPDMP-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-33-17-23(32)29-18-10-12-19(13-11-18)31-26(25(30-27(31)35)21-9-5-6-16-28-21)22-14-15-24(34-22)36-20-7-3-2-4-8-20/h2-16,25-26H,17H2,1H3,(H,29,32)(H,30,35)/t25-,26-/m0/s1.

What are the key properties of 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 516.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100570945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).