(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H20FN3O6S2 — CID 18815919

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815919) has the molecular formula C28H20FN3O6S2 and a molecular weight of 577.62 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815919
• Molecular Formula: C28H20FN3O6S2
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.08
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H20FN3O6S2/c29-18-6-1-15(2-7-18)14-39-28-31-30-27(40-28)32-23(16-3-8-19(33)9-4-16)22(25(35)26(32)36)24(34)17-5-10-20-21(13-17)38-12-11-37-20/h1-10,13,23,33-34H,11-12,14H2/b24-22+
• InChIKey: NDSYSEZLSGRREA-ZNTNEXAZSA-N
• XLogP: 5.07
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 18815919) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NDSYSEZLSGRREA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H20FN3O6S2/c29-18-6-1-15(2-7-18)14-39-28-31-30-27(40-28)32-23(16-3-8-19(33)9-4-16)22(25(35)26(32)36)24(34)17-5-10-20-21(13-17)38-12-11-37-20/h1-10,13,23,33-34H,11-12,14H2/b24-22+.

What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 577.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).