2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

C24H14Br2Cl3N3O3S — CID 137144797

About 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide

2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 137144797) has the molecular formula C24H14Br2Cl3N3O3S and a molecular weight of 690.63 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 137144797
• Molecular Formula: C24H14Br2Cl3N3O3S
• Molecular Weight: 690.63 g/mol
• Exact Mass: 686.82
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
• SMILES: O=C(COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1Br)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H14Br2Cl3N3O3S/c25-16-7-12(9-20-23(34)32-24(36-20)31-14-3-1-13(27)2-4-14)8-17(26)22(16)35-11-21(33)30-15-5-6-18(28)19(29)10-15/h1-10H,11H2,(H,30,33)(H,31,32,34)/b20-9+
• InChIKey: HXZSIINFVAZREJ-AWQFTUOYSA-N
• XLogP: 8.08
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.63
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide (CID 137144797) is 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is O=C(COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1Br)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is HXZSIINFVAZREJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C24H14Br2Cl3N3O3S/c25-16-7-12(9-20-23(34)32-24(36-20)31-14-3-1-13(27)2-4-14)8-17(26)22(16)35-11-21(33)30-15-5-6-18(28)19(29)10-15/h1-10H,11H2,(H,30,33)(H,31,32,34)/b20-9+.

What are the key properties of 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide?

2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 690.63 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 137144797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).