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

C28H25N5O6S — CID 100571790

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

2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100571790) has the molecular formula C28H25N5O6S and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100571790
• Molecular Formula: C28H25N5O6S
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-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(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1
• InChI: InChI=1S/C28H25N5O6S/c1-37-16-25(34)30-17-6-8-18(9-7-17)32-27(26(31-28(32)40)21-5-3-4-14-29-21)23-13-12-22(39-23)20-11-10-19(33(35)36)15-24(20)38-2/h3-15,26-27H,16H2,1-2H3,(H,30,34)(H,31,40)/t26-,27+/m1/s1
• InChIKey: BMGPSWADNQLEHX-SXOMAYOGSA-N
• XLogP: 5.02
• TPSA: 132.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100571790) is 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-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(-c3ccc([N+](=O)[O-])cc3OC)o2)cc1.

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

The InChIKey is BMGPSWADNQLEHX-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H25N5O6S/c1-37-16-25(34)30-17-6-8-18(9-7-17)32-27(26(31-28(32)40)21-5-3-4-14-29-21)23-13-12-22(39-23)20-11-10-19(33(35)36)15-24(20)38-2/h3-15,26-27H,16H2,1-2H3,(H,30,34)(H,31,40)/t26-,27+/m1/s1.

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

2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 559.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100571790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).