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

C28H25N5O5S — CID 100583284

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

2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100583284) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100583284
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-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(-c3ccccc3[N+](=O)[O-])o2)cc1C
• InChI: InChI=1S/C28H25N5O5S/c1-17-15-18(10-11-20(17)30-25(34)16-37-2)32-27(26(31-28(32)39)21-8-5-6-14-29-21)24-13-12-23(38-24)19-7-3-4-9-22(19)33(35)36/h3-15,26-27H,16H2,1-2H3,(H,30,34)(H,31,39)/t26-,27+/m1/s1
• InChIKey: AFZWWOVZKVZSJK-SXOMAYOGSA-N
• XLogP: 5.32
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100583284) is 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-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(-c3ccccc3[N+](=O)[O-])o2)cc1C.

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

The InChIKey is AFZWWOVZKVZSJK-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-17-15-18(10-11-20(17)30-25(34)16-37-2)32-27(26(31-28(32)39)21-8-5-6-14-29-21)24-13-12-23(38-24)19-7-3-4-9-22(19)33(35)36/h3-15,26-27H,16H2,1-2H3,(H,30,34)(H,31,39)/t26-,27+/m1/s1.

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

2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 543.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).