N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C28H25N5O4S — CID 100559538

About N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100559538) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100559538
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1C
• InChI: InChI=1S/C28H25N5O4S/c1-3-25(34)30-21-11-10-19(15-17(21)2)32-27(26(31-28(32)38)22-9-4-5-14-29-22)24-13-12-23(37-24)18-7-6-8-20(16-18)33(35)36/h4-16,26-27H,3H2,1-2H3,(H,30,34)(H,31,38)/t26-,27-/m1/s1
• InChIKey: JCHWLXBITAYJIK-KAYWLYCHSA-N
• XLogP: 6.08
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100559538) is N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

What is the SMILES notation for N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The canonical SMILES for N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1C.

What is the InChIKey of N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The InChIKey is JCHWLXBITAYJIK-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-3-25(34)30-21-11-10-19(15-17(21)2)32-27(26(31-28(32)38)22-9-4-5-14-29-22)24-13-12-23(37-24)18-7-6-8-20(16-18)33(35)36/h4-16,26-27H,3H2,1-2H3,(H,30,34)(H,31,38)/t26-,27-/m1/s1.

What are the key properties of N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 527.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100559538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).