4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C44H41N3O6S2 — CID 4699291

About 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 4699291) has the molecular formula C44H41N3O6S2 and a molecular weight of 771.96 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 4699291
• Molecular Formula: C44H41N3O6S2
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.24
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C44H41N3O6S2/c1-27(2)22-23-52-36-21-18-31(24-37(36)51-4)39-38(40(48)30-16-19-34(20-17-30)53-25-32-12-6-5-10-28(32)3)41(49)42(50)47(39)43-45-46-44(55-43)54-26-33-14-9-13-29-11-7-8-15-35(29)33/h5-21,24,27,39,48H,22-23,25-26H2,1-4H3
• InChIKey: QMBDYVBCCTZKDI-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	9.93
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 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 4699291) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C.

What is the InChIKey of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is QMBDYVBCCTZKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N3O6S2/c1-27(2)22-23-52-36-21-18-31(24-37(36)51-4)39-38(40(48)30-16-19-34(20-17-30)53-25-32-12-6-5-10-28(32)3)41(49)42(50)47(39)43-45-46-44(55-43)54-26-33-14-9-13-29-11-7-8-15-35(29)33/h5-21,24,27,39,48H,22-23,25-26H2,1-4H3.

What are the key properties of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 771.96 g/mol, XLogP of 9.93, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4699291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).