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

C30H26BrN3O4S2 — CID 3394773

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3394773) has the molecular formula C30H26BrN3O4S2 and a molecular weight of 636.59 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3394773
• Molecular Formula: C30H26BrN3O4S2
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.05
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H26BrN3O4S2/c1-2-3-17-38-23-15-11-21(12-16-23)26(35)24-25(20-9-13-22(31)14-10-20)34(28(37)27(24)36)29-32-33-30(40-29)39-18-19-7-5-4-6-8-19/h4-16,25,35H,2-3,17-18H2,1H3
• InChIKey: GTHAONLEZMPIRJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3394773) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(Br)cc2)cc1.

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

The InChIKey is GTHAONLEZMPIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O4S2/c1-2-3-17-38-23-15-11-21(12-16-23)26(35)24-25(20-9-13-22(31)14-10-20)34(28(37)27(24)36)29-32-33-30(40-29)39-18-19-7-5-4-6-8-19/h4-16,25,35H,2-3,17-18H2,1H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 636.59 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).