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

C28H26N6O3S — CID 100712063

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

N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100712063) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100712063
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C28H26N6O3S/c1-19-6-4-7-20(18-19)30-25(35)14-17-33-27(26(31-28(33)38)23-8-2-3-15-29-23)24-9-5-16-32(24)21-10-12-22(13-11-21)34(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,30,35)(H,31,38)/t26-,27+/m0/s1
• InChIKey: ZHIGTMSJGNRRPK-RRPNLBNLSA-N
• XLogP: 5.09
• TPSA: 105.33 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	526.62
LogP ≤ 5	5.09
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-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100712063) is N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is ZHIGTMSJGNRRPK-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-19-6-4-7-20(18-19)30-25(35)14-17-33-27(26(31-28(33)38)23-8-2-3-15-29-23)24-9-5-16-32(24)21-10-12-22(13-11-21)34(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,30,35)(H,31,38)/t26-,27+/m0/s1.

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

N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 526.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100712063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).