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

C38H35N3O4S2 — CID 6190700

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190700) has the molecular formula C38H35N3O4S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190700
• Molecular Formula: C38H35N3O4S2
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.21
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)C3c3ccc(C(C)(C)C)cc3)cc2)c1
• InChI: InChI=1S/C38H35N3O4S2/c1-24-9-8-12-26(21-24)22-45-30-19-15-28(16-20-30)33(42)31-32(27-13-17-29(18-14-27)38(2,3)4)41(35(44)34(31)43)36-39-40-37(47-36)46-23-25-10-6-5-7-11-25/h5-21,32,42H,22-23H2,1-4H3/b33-31+
• InChIKey: ADERMSNBECWVCS-QOSDPKFLSA-N
• XLogP: 8.64
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	8.64
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-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190700) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)C3c3ccc(C(C)(C)C)cc3)cc2)c1.

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

The InChIKey is ADERMSNBECWVCS-QOSDPKFLSA-N. The full InChI is InChI=1S/C38H35N3O4S2/c1-24-9-8-12-26(21-24)22-45-30-19-15-28(16-20-30)33(42)31-32(27-13-17-29(18-14-27)38(2,3)4)41(35(44)34(31)43)36-39-40-37(47-36)46-23-25-10-6-5-7-11-25/h5-21,32,42H,22-23H2,1-4H3/b33-31+.

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 661.85 g/mol, XLogP of 8.64, 9 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-tert-butylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).