(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C35H33Cl2N3O7S2 — CID 99679337

About (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 99679337) has the molecular formula C35H33Cl2N3O7S2 and a molecular weight of 742.70 g/mol. Its IUPAC name is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 99679337
• Molecular Formula: C35H33Cl2N3O7S2
• Molecular Weight: 742.70 g/mol
• Exact Mass: 741.11
• IUPAC Name: (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC
• InChI: InChI=1S/C35H33Cl2N3O7S2/c1-3-5-6-13-45-25-11-8-20(16-27(25)44-4-2)30-29(31(41)21-9-12-26-28(17-21)47-15-14-46-26)32(42)33(43)40(30)34-38-39-35(49-34)48-19-22-7-10-23(36)18-24(22)37/h7-12,16-18,30,41H,3-6,13-15,19H2,1-2H3/b31-29+/t30-/m0/s1
• InChIKey: GCMDYJPZUKJBDF-QMMFTLRZSA-N
• XLogP: 8.50
• TPSA: 120.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.70
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 99679337) is (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC.

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

The InChIKey is GCMDYJPZUKJBDF-QMMFTLRZSA-N. The full InChI is InChI=1S/C35H33Cl2N3O7S2/c1-3-5-6-13-45-25-11-8-20(16-27(25)44-4-2)30-29(31(41)21-9-12-26-28(17-21)47-15-14-46-26)32(42)33(43)40(30)34-38-39-35(49-34)48-19-22-7-10-23(36)18-24(22)37/h7-12,16-18,30,41H,3-6,13-15,19H2,1-2H3/b31-29+/t30-/m0/s1.

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

(4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 742.70 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 99679337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).