(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H25N5O3S — CID 100601453

About (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100601453) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100601453
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H25N5O3S/c1-18(2)35-22-14-12-20(13-15-22)31-26(25(29-27(31)36)23-6-3-4-16-28-23)24-7-5-17-30(24)19-8-10-21(11-9-19)32(33)34/h3-18,25-26H,1-2H3,(H,29,36)/t25-,26+/m0/s1
• InChIKey: KKWJOPIUFCYVDR-IZZNHLLZSA-N
• XLogP: 5.74
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.74
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 (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100601453) is (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is KKWJOPIUFCYVDR-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18(2)35-22-14-12-20(13-15-22)31-26(25(29-27(31)36)23-6-3-4-16-28-23)24-7-5-17-30(24)19-8-10-21(11-9-19)32(33)34/h3-18,25-26H,1-2H3,(H,29,36)/t25-,26+/m0/s1.

What are the key properties of (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100601453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).