3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C28H25BrN4O2S — CID 133182746

About 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 133182746) has the molecular formula C28H25BrN4O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 133182746
• Molecular Formula: C28H25BrN4O2S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.09
• IUPAC Name: 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C
• InChI: InChI=1S/C28H25BrN4O2S/c1-16-7-8-19(27(34)35)15-24(16)32-17(2)14-22(18(32)3)26-25(23-6-4-5-13-30-23)31-28(36)33(26)21-11-9-20(29)10-12-21/h4-15,25-26H,1-3H3,(H,31,36)(H,34,35)
• InChIKey: WGRBRGADNREECO-UHFFFAOYSA-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 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 133182746) is 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1C.

What is the InChIKey of 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

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

What are the key properties of 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic 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 3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 133182746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).