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

C28H25N5O4S — CID 100686777

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

N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100686777) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100686777
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C28H25N5O4S/c1-18-5-9-20(10-6-18)30-25(34)15-17-32-27(26(31-28(32)38)22-4-2-3-16-29-22)24-14-13-23(37-24)19-7-11-21(12-8-19)33(35)36/h2-14,16,26-27H,15,17H2,1H3,(H,30,34)(H,31,38)/t26-,27-/m1/s1
• InChIKey: CMBWYFNWTGWVEU-KAYWLYCHSA-N
• XLogP: 5.56
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.56
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-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100686777) is N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.

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

The InChIKey is CMBWYFNWTGWVEU-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-18-5-9-20(10-6-18)30-25(34)15-17-32-27(26(31-28(32)38)22-4-2-3-16-29-22)24-14-13-23(37-24)19-7-11-21(12-8-19)33(35)36/h2-14,16,26-27H,15,17H2,1H3,(H,30,34)(H,31,38)/t26-,27-/m1/s1.

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

N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 527.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100686777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).