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

C33H31N3O6S2 — CID 98331733

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

(4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98331733) has the molecular formula C33H31N3O6S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98331733
• Molecular Formula: C33H31N3O6S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.17
• IUPAC Name: (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C33H31N3O6S2/c1-2-3-7-15-40-24-12-8-11-22(18-24)28-27(29(37)23-13-14-25-26(19-23)42-17-16-41-25)30(38)31(39)36(28)32-34-35-33(44-32)43-20-21-9-5-4-6-10-21/h4-6,8-14,18-19,28,37H,2-3,7,15-17,20H2,1H3/b29-27+/t28-/m0/s1
• InChIKey: TYYVOUWXXDTTBI-TXTDGAROSA-N
• XLogP: 6.80
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	6.80
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': '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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 98331733) is (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1.

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

The InChIKey is TYYVOUWXXDTTBI-TXTDGAROSA-N. The full InChI is InChI=1S/C33H31N3O6S2/c1-2-3-7-15-40-24-12-8-11-22(18-24)28-27(29(37)23-13-14-25-26(19-23)42-17-16-41-25)30(38)31(39)36(28)32-34-35-33(44-32)43-20-21-9-5-4-6-10-21/h4-6,8-14,18-19,28,37H,2-3,7,15-17,20H2,1H3/b29-27+/t28-/m0/s1.

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

(4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 629.76 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98331733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).