methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C36H29N3O6S2 — CID 6191128

About methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6191128) has the molecular formula C36H29N3O6S2 and a molecular weight of 663.78 g/mol. Its IUPAC name is methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6191128
• Molecular Formula: C36H29N3O6S2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.15
• IUPAC Name: methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C36H29N3O6S2/c1-22-7-6-10-24(19-22)20-45-28-17-15-26(16-18-28)31(40)29-30(25-11-13-27(14-12-25)34(43)44-2)39(33(42)32(29)41)35-37-38-36(47-35)46-21-23-8-4-3-5-9-23/h3-19,30,40H,20-21H2,1-2H3/b31-29+
• InChIKey: UUCRGLZCURZTES-OWWNRXNESA-N
• XLogP: 7.13
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6191128) is methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is UUCRGLZCURZTES-OWWNRXNESA-N. The full InChI is InChI=1S/C36H29N3O6S2/c1-22-7-6-10-24(19-22)20-45-28-17-15-26(16-18-28)31(40)29-30(25-11-13-27(14-12-25)34(43)44-2)39(33(42)32(29)41)35-37-38-36(47-35)46-21-23-8-4-3-5-9-23/h3-19,30,40H,20-21H2,1-2H3/b31-29+.

What are the key properties of methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 663.78 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6191128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).