(4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H27ClN4OS — CID 100601527

About (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100601527) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100601527
• Molecular Formula: C28H27ClN4OS
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.16
• IUPAC Name: (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)ccc1Cl
• InChI: InChI=1S/C28H27ClN4OS/c1-18(2)34-22-12-9-20(10-13-22)33-27(26(31-28(33)35)24-7-4-5-15-30-24)25-8-6-16-32(25)21-11-14-23(29)19(3)17-21/h4-18,26-27H,1-3H3,(H,31,35)/t26-,27+/m0/s1
• InChIKey: SKJZNNBVONVIJQ-RRPNLBNLSA-N
• XLogP: 6.80
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100601527) is (4R,5S)-5-[1-(4-chloro-3-methylphenyl)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-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)ccc1Cl.

What is the InChIKey of (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SKJZNNBVONVIJQ-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-18(2)34-22-12-9-20(10-13-22)33-27(26(31-28(33)35)24-7-4-5-15-30-24)25-8-6-16-32(25)21-11-14-23(29)19(3)17-21/h4-18,26-27H,1-3H3,(H,31,35)/t26-,27+/m0/s1.

What are the key properties of (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.07 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100601527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).