5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C37H35N3O5S2 — CID 3541802

About 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 3541802) has the molecular formula C37H35N3O5S2 and a molecular weight of 665.84 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 3541802
• Molecular Formula: C37H35N3O5S2
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.20
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC
• InChI: InChI=1S/C37H35N3O5S2/c1-5-6-18-45-29-17-16-25(20-30(29)44-4)32-31(33(41)28-19-22(2)14-15-23(28)3)34(42)35(43)40(32)36-38-39-37(47-36)46-21-26-12-9-11-24-10-7-8-13-27(24)26/h7-17,19-20,32,41H,5-6,18,21H2,1-4H3
• InChIKey: KFZBMAKOXBHBGU-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	8.41
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-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 3541802) is 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC.

What is the InChIKey of 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is KFZBMAKOXBHBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5S2/c1-5-6-18-45-29-17-16-25(20-30(29)44-4)32-31(33(41)28-19-22(2)14-15-23(28)3)34(42)35(43)40(32)36-38-39-37(47-36)46-21-26-12-9-11-24-10-7-8-13-27(24)26/h7-17,19-20,32,41H,5-6,18,21H2,1-4H3.

What are the key properties of 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-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 8.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3541802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).