4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C28H25BrN4O2S — CID 100506999

About 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 100506999) has the molecular formula C28H25BrN4O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 100506999
• Molecular Formula: C28H25BrN4O2S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.09
• IUPAC Name: 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)ccc1Br
• InChI: InChI=1S/C28H25BrN4O2S/c1-16-14-21(11-12-23(16)29)33-26(25(31-28(33)36)24-6-4-5-13-30-24)22-15-17(2)32(18(22)3)20-9-7-19(8-10-20)27(34)35/h4-15,25-26H,1-3H3,(H,31,36)(H,34,35)/t25-,26+/m1/s1
• InChIKey: HVXGSHSVTBAYCN-FTJBHMTQSA-N
• XLogP: 6.44
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	6.44
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 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 100506999) is 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)ccc1Br.

What is the InChIKey of 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is HVXGSHSVTBAYCN-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H25BrN4O2S/c1-16-14-21(11-12-23(16)29)33-26(25(31-28(33)36)24-6-4-5-13-30-24)22-15-17(2)32(18(22)3)20-9-7-19(8-10-20)27(34)35/h4-15,25-26H,1-3H3,(H,31,36)(H,34,35)/t25-,26+/m1/s1.

What are the key properties of 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 561.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100506999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).