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

C28H22BrN3O4S2 — CID 18813610

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 18813610) has the molecular formula C28H22BrN3O4S2 and a molecular weight of 608.54 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 18813610
• Molecular Formula: C28H22BrN3O4S2
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.02
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C28H22BrN3O4S2/c1-2-36-21-14-10-19(11-15-21)24(33)22-23(18-8-12-20(29)13-9-18)32(26(35)25(22)34)27-30-31-28(38-27)37-16-17-6-4-3-5-7-17/h3-15,23,33H,2,16H2,1H3/b24-22-
• InChIKey: STQCUWYBLMJBEU-GYHWCHFESA-N
• XLogP: 6.62
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	6.62
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': '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 (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 18813610) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(Br)cc2)cc1.

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

The InChIKey is STQCUWYBLMJBEU-GYHWCHFESA-N. The full InChI is InChI=1S/C28H22BrN3O4S2/c1-2-36-21-14-10-19(11-15-21)24(33)22-23(18-8-12-20(29)13-9-18)32(26(35)25(22)34)27-30-31-28(38-27)37-16-17-6-4-3-5-7-17/h3-15,23,33H,2,16H2,1H3/b24-22-.

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 608.54 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18813610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).