3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

C29H28N4O2S — CID 133158051

About 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 133158051) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 133158051
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)c1
• InChI: InChI=1S/C29H28N4O2S/c1-17-8-7-9-22(14-17)33-27(26(31-29(33)36)24-10-5-6-13-30-24)23-15-19(3)32(20(23)4)25-16-21(28(34)35)12-11-18(25)2/h5-16,26-27H,1-4H3,(H,31,36)(H,34,35)
• InChIKey: BTEPZXYVNAVPDC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.98
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-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (CID 133158051) is 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)c1.

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

The InChIKey is BTEPZXYVNAVPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17-8-7-9-22(14-17)33-27(26(31-29(33)36)24-10-5-6-13-30-24)23-15-19(3)32(20(23)4)25-16-21(28(34)35)12-11-18(25)2/h5-16,26-27H,1-4H3,(H,31,36)(H,34,35).

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

3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 496.64 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 133158051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).