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

C29H22FN3O7S2 — CID 18815483

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815483) has the molecular formula C29H22FN3O7S2 and a molecular weight of 607.64 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815483
• Molecular Formula: C29H22FN3O7S2
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.09
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1O
• InChI: InChI=1S/C29H22FN3O7S2/c1-38-21-12-15(6-8-19(21)34)24-23(25(35)16-7-9-20-22(13-16)40-11-10-39-20)26(36)27(37)33(24)28-31-32-29(42-28)41-14-17-4-2-3-5-18(17)30/h2-9,12-13,24,34-35H,10-11,14H2,1H3/b25-23+
• InChIKey: SFCLVJASSBHSRJ-WJTDDFOZSA-N
• XLogP: 5.08
• TPSA: 131.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 18815483) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1O.

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

The InChIKey is SFCLVJASSBHSRJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H22FN3O7S2/c1-38-21-12-15(6-8-19(21)34)24-23(25(35)16-7-9-20-22(13-16)40-11-10-39-20)26(36)27(37)33(24)28-31-32-29(42-28)41-14-17-4-2-3-5-18(17)30/h2-9,12-13,24,34-35H,10-11,14H2,1H3/b25-23+.

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 607.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).