(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H24BrClN4OS — CID 100505520

About (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505520) has the molecular formula C27H24BrClN4OS and a molecular weight of 567.94 g/mol. Its IUPAC name is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100505520
• Molecular Formula: C27H24BrClN4OS
• Molecular Weight: 567.94 g/mol
• Exact Mass: 566.05
• IUPAC Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)ccc1Br
• InChI: InChI=1S/C27H24BrClN4OS/c1-15-12-19(8-9-21(15)28)33-26(25(31-27(33)35)22-6-4-5-11-30-22)20-13-16(2)32(17(20)3)23-14-18(29)7-10-24(23)34/h4-14,25-26,34H,1-3H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: DLRUODWNIUDGBX-FTJBHMTQSA-N
• XLogP: 7.10
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.94
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100505520) is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)ccc1Br.

What is the InChIKey of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DLRUODWNIUDGBX-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H24BrClN4OS/c1-15-12-19(8-9-21(15)28)33-26(25(31-27(33)35)22-6-4-5-11-30-22)20-13-16(2)32(17(20)3)23-14-18(29)7-10-24(23)34/h4-14,25-26,34H,1-3H3,(H,31,35)/t25-,26+/m1/s1.

What are the key properties of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 567.94 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).