(4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H24FN3O5S2 — CID 6122320

About (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6122320) has the molecular formula C29H24FN3O5S2 and a molecular weight of 577.66 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6122320
• Molecular Formula: C29H24FN3O5S2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.11
• IUPAC Name: (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C29H24FN3O5S2/c1-3-38-22-6-4-5-19(15-22)24-23(25(34)18-9-13-21(37-2)14-10-18)26(35)27(36)33(24)28-31-32-29(40-28)39-16-17-7-11-20(30)12-8-17/h4-15,24,34H,3,16H2,1-2H3/b25-23+
• InChIKey: LRHAZSJPYVNLSE-WJTDDFOZSA-N
• XLogP: 6.00
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6122320) is (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1.

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

The InChIKey is LRHAZSJPYVNLSE-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H24FN3O5S2/c1-3-38-22-6-4-5-19(15-22)24-23(25(34)18-9-13-21(37-2)14-10-18)26(35)27(36)33(24)28-31-32-29(40-28)39-16-17-7-11-20(30)12-8-17/h4-15,24,34H,3,16H2,1-2H3/b25-23+.

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

(4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 577.66 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6122320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).