1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C30H26N4O6S2 — CID 4600381

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4600381) has the molecular formula C30H26N4O6S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4600381
• Molecular Formula: C30H26N4O6S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.13
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H26N4O6S2/c1-2-3-16-40-23-14-12-20(13-15-23)26(35)24-25(21-10-7-11-22(17-21)34(38)39)33(28(37)27(24)36)29-31-32-30(42-29)41-18-19-8-5-4-6-9-19/h4-15,17,25,35H,2-3,16,18H2,1H3
• InChIKey: YOGDLDQVQIGBBR-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	6.54
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4600381) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is YOGDLDQVQIGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6S2/c1-2-3-16-40-23-14-12-20(13-15-23)26(35)24-25(21-10-7-11-22(17-21)34(38)39)33(28(37)27(24)36)29-31-32-30(42-29)41-18-19-8-5-4-6-9-19/h4-15,17,25,35H,2-3,16,18H2,1H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 602.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).