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

C34H24ClN3O6S2 — CID 18815035

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815035) has the molecular formula C34H24ClN3O6S2 and a molecular weight of 670.17 g/mol. Its IUPAC name is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815035
• Molecular Formula: C34H24ClN3O6S2
• Molecular Weight: 670.17 g/mol
• Exact Mass: 669.08
• IUPAC Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H24ClN3O6S2/c35-23-12-9-20(10-13-23)19-45-34-37-36-33(46-34)38-29(21-5-4-8-25(17-21)44-24-6-2-1-3-7-24)28(31(40)32(38)41)30(39)22-11-14-26-27(18-22)43-16-15-42-26/h1-14,17-18,29,39H,15-16,19H2/b30-28+
• InChIKey: GEXCLUNTQGFFBL-SJCQXOIGSA-N
• XLogP: 7.67
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.17
LogP ≤ 5	7.67
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': '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)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 18815035) is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2.

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

The InChIKey is GEXCLUNTQGFFBL-SJCQXOIGSA-N. The full InChI is InChI=1S/C34H24ClN3O6S2/c35-23-12-9-20(10-13-23)19-45-34-37-36-33(46-34)38-29(21-5-4-8-25(17-21)44-24-6-2-1-3-7-24)28(31(40)32(38)41)30(39)22-11-14-26-27(18-22)43-16-15-42-26/h1-14,17-18,29,39H,15-16,19H2/b30-28+.

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 670.17 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).