methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H25FN4O2S — CID 133182317

About methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133182317) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133182317
• Molecular Formula: C28H25FN4O2S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.17
• IUPAC Name: methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)c2C)c1
• InChI: InChI=1S/C28H25FN4O2S/c1-17-15-23(18(2)32(17)22-8-6-7-19(16-22)27(34)35-3)26-25(24-9-4-5-14-30-24)31-28(36)33(26)21-12-10-20(29)11-13-21/h4-16,25-26H,1-3H3,(H,31,36)
• InChIKey: KPGQQASWHXPLRC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133182317) is methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(F)cc3)c2C)c1.

What is the InChIKey of methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is KPGQQASWHXPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-17-15-23(18(2)32(17)22-8-6-7-19(16-22)27(34)35-3)26-25(24-9-4-5-14-30-24)31-28(36)33(26)21-12-10-20(29)11-13-21/h4-16,25-26H,1-3H3,(H,31,36).

What are the key properties of methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 500.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-(4-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133182317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).