5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H23N5O3S — CID 133183448

About 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183448) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183448
• Molecular Formula: C30H23N5O3S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.15
• IUPAC Name: 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: O=[N+]([O-])c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H23N5O3S/c36-35(37)23-13-11-21(12-14-23)33-20-6-10-27(33)29-28(26-9-4-5-19-31-26)32-30(39)34(29)22-15-17-25(18-16-22)38-24-7-2-1-3-8-24/h1-20,28-29H,(H,32,39)
• InChIKey: GEWVRSWGOBTPDO-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
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 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183448) is 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)cc1.

What is the InChIKey of 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GEWVRSWGOBTPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S/c36-35(37)23-13-11-21(12-14-23)33-20-6-10-27(33)29-28(26-9-4-5-19-31-26)32-30(39)34(29)22-15-17-25(18-16-22)38-24-7-2-1-3-8-24/h1-20,28-29H,(H,32,39).

What are the key properties of 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).