(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H29ClN4OS — CID 100599060

About (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100599060) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100599060
• Molecular Formula: C29H29ClN4OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1Cl
• InChI: InChI=1S/C29H29ClN4OS/c1-18(2)35-22-14-12-21(13-15-22)34-28(27(32-29(34)36)25-10-7-8-16-31-25)23-17-19(3)33(20(23)4)26-11-6-5-9-24(26)30/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28+/m1/s1
• InChIKey: JGFVWFCUTFDIAO-IZLXSDGUSA-N
• XLogP: 7.11
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100599060) is (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1Cl.

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

The InChIKey is JGFVWFCUTFDIAO-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-18(2)35-22-14-12-21(13-15-22)34-28(27(32-29(34)36)25-10-7-8-16-31-25)23-17-19(3)33(20(23)4)26-11-6-5-9-24(26)30/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28+/m1/s1.

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

(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 517.10 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100599060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).