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

C27H24N6O4S — CID 133243186

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

2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133243186) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133243186
• Molecular Formula: C27H24N6O4S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H24N6O4S/c1-37-17-24(34)29-18-7-9-20(10-8-18)32-26(25(30-27(32)38)22-5-2-3-15-28-22)23-6-4-16-31(23)19-11-13-21(14-12-19)33(35)36/h2-16,25-26H,17H2,1H3,(H,29,34)(H,30,38)
• InChIKey: MGXPTTRLPALLOB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.54
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-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133243186) is 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is MGXPTTRLPALLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S/c1-37-17-24(34)29-18-7-9-20(10-8-18)32-26(25(30-27(32)38)22-5-2-3-15-28-22)23-6-4-16-31(23)19-11-13-21(14-12-19)33(35)36/h2-16,25-26H,17H2,1H3,(H,29,34)(H,30,38).

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

2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 528.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133243186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).