5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C37H35N3O5S2 — CID 4630340

About 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 4630340) has the molecular formula C37H35N3O5S2 and a molecular weight of 665.84 g/mol. Its IUPAC name is 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 4630340
• Molecular Formula: C37H35N3O5S2
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.20
• IUPAC Name: 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC
• InChI: InChI=1S/C37H35N3O5S2/c1-3-5-11-21-45-29-20-19-26(22-30(29)44-4-2)32-31(33(41)25-14-7-6-8-15-25)34(42)35(43)40(32)36-38-39-37(47-36)46-23-27-17-12-16-24-13-9-10-18-28(24)27/h6-10,12-20,22,32,41H,3-5,11,21,23H2,1-2H3
• InChIKey: ISKMHLDCCAGQGC-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 4630340) is 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC.

What is the InChIKey of 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is ISKMHLDCCAGQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5S2/c1-3-5-11-21-45-29-20-19-26(22-30(29)44-4-2)32-31(33(41)25-14-7-6-8-15-25)34(42)35(43)40(32)36-38-39-37(47-36)46-23-27-17-12-16-24-13-9-10-18-28(24)27/h6-10,12-20,22,32,41H,3-5,11,21,23H2,1-2H3.

What are the key properties of 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 665.84 g/mol, XLogP of 8.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4630340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).