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

C28H26N6O4S — CID 100718106

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

N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100718106) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100718106
• Molecular Formula: C28H26N6O4S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26N6O4S/c1-38-24-13-3-2-10-21(24)30-25(35)14-17-33-27(26(31-28(33)39)22-11-4-5-15-29-22)23-12-7-16-32(23)19-8-6-9-20(18-19)34(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,30,35)(H,31,39)/t26-,27+/m1/s1
• InChIKey: SPYDYTVCLBACQX-SXOMAYOGSA-N
• XLogP: 4.79
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.79
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 N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100718106) is N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1.

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

The InChIKey is SPYDYTVCLBACQX-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-38-24-13-3-2-10-21(24)30-25(35)14-17-33-27(26(31-28(33)39)22-11-4-5-15-29-22)23-12-7-16-32(23)19-8-6-9-20(18-19)34(36)37/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,30,35)(H,31,39)/t26-,27+/m1/s1.

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

N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 542.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100718106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).