methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

C33H24FN3O5S2 — CID 6151249

About methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6151249) has the molecular formula C33H24FN3O5S2 and a molecular weight of 625.70 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6151249
• Molecular Formula: C33H24FN3O5S2
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.11
• IUPAC Name: methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C33H24FN3O5S2/c1-18-10-11-22(16-25(18)34)28(38)26-27(20-12-14-21(15-13-20)31(41)42-2)37(30(40)29(26)39)32-35-36-33(44-32)43-17-23-8-5-7-19-6-3-4-9-24(19)23/h3-16,27,38H,17H2,1-2H3/b28-26+
• InChIKey: OUIGGBZBUVNNFN-BYCLXTJYSA-N
• XLogP: 6.84
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6151249) is methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

What is the InChIKey of methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is OUIGGBZBUVNNFN-BYCLXTJYSA-N. The full InChI is InChI=1S/C33H24FN3O5S2/c1-18-10-11-22(16-25(18)34)28(38)26-27(20-12-14-21(15-13-20)31(41)42-2)37(30(40)29(26)39)32-35-36-33(44-32)43-17-23-8-5-7-19-6-3-4-9-24(19)23/h3-16,27,38H,17H2,1-2H3/b28-26+.

What are the key properties of methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 625.70 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6151249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).