4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C35H27N3O6S2 — CID 5207895

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5207895) has the molecular formula C35H27N3O6S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5207895
• Molecular Formula: C35H27N3O6S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.13
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1
• InChI: InChI=1S/C35H27N3O6S2/c1-2-15-42-25-11-6-9-22(18-25)30-29(31(39)23-13-14-27-28(19-23)44-17-16-43-27)32(40)33(41)38(30)34-36-37-35(46-34)45-20-24-10-5-8-21-7-3-4-12-26(21)24/h2-14,18-19,30,39H,1,15-17,20H2
• InChIKey: RMHLKELEGUMZCP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 5207895) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RMHLKELEGUMZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O6S2/c1-2-15-42-25-11-6-9-22(18-25)30-29(31(39)23-13-14-27-28(19-23)44-17-16-43-27)32(40)33(41)38(30)34-36-37-35(46-34)45-20-24-10-5-8-21-7-3-4-12-26(21)24/h2-14,18-19,30,39H,1,15-17,20H2.

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 649.75 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5207895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).