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

C34H25ClFN3O4S2 — CID 6190477

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

(4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190477) has the molecular formula C34H25ClFN3O4S2 and a molecular weight of 658.18 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190477
• Molecular Formula: C34H25ClFN3O4S2
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.10
• IUPAC Name: (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)C3c3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C34H25ClFN3O4S2/c1-20-3-2-4-22(17-20)18-43-27-15-9-24(10-16-27)30(40)28-29(23-7-11-25(35)12-8-23)39(32(42)31(28)41)33-37-38-34(45-33)44-19-21-5-13-26(36)14-6-21/h2-17,29,40H,18-19H2,1H3/b30-28+
• InChIKey: YSIHCJOLKWQZSO-SJCQXOIGSA-N
• XLogP: 8.14
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	8.14
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)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190477) is (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)C3c3ccc(Cl)cc3)cc2)c1.

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

The InChIKey is YSIHCJOLKWQZSO-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H25ClFN3O4S2/c1-20-3-2-4-22(17-20)18-43-27-15-9-24(10-16-27)30(40)28-29(23-7-11-25(35)12-8-23)39(32(42)31(28)41)33-37-38-34(45-33)44-19-21-5-13-26(36)14-6-21/h2-17,29,40H,18-19H2,1H3/b30-28+.

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

(4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 658.18 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).