(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C36H31N3O4S2 — CID 6190782

About (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190782) has the molecular formula C36H31N3O4S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190782
• Molecular Formula: C36H31N3O4S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.18
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C36H31N3O4S2/c1-3-24-12-14-27(15-13-24)31-30(32(40)28-16-18-29(19-17-28)43-21-26-11-7-8-23(2)20-26)33(41)34(42)39(31)35-37-38-36(45-35)44-22-25-9-5-4-6-10-25/h4-20,31,40H,3,21-22H2,1-2H3/b32-30+
• InChIKey: VEAWOYCUFARKLZ-NHQGMKOOSA-N
• XLogP: 7.91
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190782) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

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

The InChIKey is VEAWOYCUFARKLZ-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H31N3O4S2/c1-3-24-12-14-27(15-13-24)31-30(32(40)28-16-18-29(19-17-28)43-21-26-11-7-8-23(2)20-26)33(41)34(42)39(31)35-37-38-36(45-35)44-22-25-9-5-4-6-10-25/h4-20,31,40H,3,21-22H2,1-2H3/b32-30+.

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 633.80 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).