3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C24H27N5O2S — CID 133223315

About 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133223315) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 133223315
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: CN(C)CCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H27N5O2S/c1-27(2)13-7-15-29-22(21(26-24(29)32)19-10-3-4-12-25-19)20-11-6-14-28(20)18-9-5-8-17(16-18)23(30)31/h3-6,8-12,14,16,21-22H,7,13,15H2,1-2H3,(H,26,32)(H,30,31)
• InChIKey: BVNKTAZHEHFDNO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133223315) is 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is CN(C)CCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is BVNKTAZHEHFDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-27(2)13-7-15-29-22(21(26-24(29)32)19-10-3-4-12-25-19)20-11-6-14-28(20)18-9-5-8-17(16-18)23(30)31/h3-6,8-12,14,16,21-22H,7,13,15H2,1-2H3,(H,26,32)(H,30,31).

What are the key properties of 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 449.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133223315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).