methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

C31H24FN5O5S2 — CID 6194730

About methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6194730) has the molecular formula C31H24FN5O5S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6194730
• Molecular Formula: C31H24FN5O5S2
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.12
• IUPAC Name: methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C31H24FN5O5S2/c1-16-7-6-14-36-17(2)23(33-27(16)36)25(38)22-24(18-10-12-19(13-11-18)29(41)42-3)37(28(40)26(22)39)30-34-35-31(44-30)43-15-20-8-4-5-9-21(20)32/h4-14,24,38H,15H2,1-3H3/b25-22+
• InChIKey: WJQNVSVOZOUMRG-YYDJUVGSSA-N
• XLogP: 5.65
• TPSA: 126.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6194730) is methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1.

What is the InChIKey of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is WJQNVSVOZOUMRG-YYDJUVGSSA-N. The full InChI is InChI=1S/C31H24FN5O5S2/c1-16-7-6-14-36-17(2)23(33-27(16)36)25(38)22-24(18-10-12-19(13-11-18)29(41)42-3)37(28(40)26(22)39)30-34-35-31(44-30)43-15-20-8-4-5-9-21(20)32/h4-14,24,38H,15H2,1-3H3/b25-22+.

What are the key properties of methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 629.70 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6194730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).