2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H26N6O4S — CID 100582843

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

2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100582843) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100582843
• Molecular Formula: C28H26N6O4S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1C
• InChI: InChI=1S/C28H26N6O4S/c1-18-15-20(11-12-22(18)30-25(35)17-38-2)33-27(26(31-28(33)39)23-9-3-4-13-29-23)24-10-6-14-32(24)19-7-5-8-21(16-19)34(36)37/h3-16,26-27H,17H2,1-2H3,(H,30,35)(H,31,39)/t26-,27-/m1/s1
• InChIKey: PKEQWTDUBPTYGD-KAYWLYCHSA-N
• XLogP: 4.85
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.85
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,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100582843) is 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-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,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1C.

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

The InChIKey is PKEQWTDUBPTYGD-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-18-15-20(11-12-22(18)30-25(35)17-38-2)33-27(26(31-28(33)39)23-9-3-4-13-29-23)24-10-6-14-32(24)19-7-5-8-21(16-19)34(36)37/h3-16,26-27H,17H2,1-2H3,(H,30,35)(H,31,39)/t26-,27-/m1/s1.

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

2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 542.62 g/mol, XLogP of 4.85, 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,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100582843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).