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

C31H28FN3O5S2 — CID 6120090

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

(4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6120090) has the molecular formula C31H28FN3O5S2 and a molecular weight of 605.71 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6120090
• Molecular Formula: C31H28FN3O5S2
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.15
• IUPAC Name: (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc(OCC)c2)cc1
• InChI: InChI=1S/C31H28FN3O5S2/c1-3-16-40-22-14-12-19(13-15-22)27(36)25-26(20-9-7-10-23(17-20)39-4-2)35(29(38)28(25)37)30-33-34-31(42-30)41-18-21-8-5-6-11-24(21)32/h5-15,17,26,36H,3-4,16,18H2,1-2H3/b27-25+
• InChIKey: KNBZZMVKDWYNLQ-IMVLJIQESA-N
• XLogP: 6.78
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	6.78
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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6120090) is (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc(OCC)c2)cc1.

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

The InChIKey is KNBZZMVKDWYNLQ-IMVLJIQESA-N. The full InChI is InChI=1S/C31H28FN3O5S2/c1-3-16-40-22-14-12-19(13-15-22)27(36)25-26(20-9-7-10-23(17-20)39-4-2)35(29(38)28(25)37)30-33-34-31(42-30)41-18-21-8-5-6-11-24(21)32/h5-15,17,26,36H,3-4,16,18H2,1-2H3/b27-25+.

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

(4E)-5-(3-ethoxyphenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 605.71 g/mol, XLogP of 6.78, 11 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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6120090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).