5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C23H15BrCl2N2O4S — CID 126027342

About 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126027342) has the molecular formula C23H15BrCl2N2O4S and a molecular weight of 566.26 g/mol. Its IUPAC name is 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 126027342
• Molecular Formula: C23H15BrCl2N2O4S
• Molecular Weight: 566.26 g/mol
• Exact Mass: 563.93
• IUPAC Name: 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C23H15BrCl2N2O4S/c1-2-28-21(29)20(33-23(28)27-13-4-6-16(24)18(26)10-13)11-14-5-8-19(32-14)12-3-7-17(25)15(9-12)22(30)31/h3-11H,2H2,1H3,(H,30,31)/b20-11+,27-23-
• InChIKey: SWPZEZOOHHWRBY-YRTYMPHOSA-N
• XLogP: 7.34
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.26
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The IUPAC name of 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 126027342) is 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The canonical SMILES for 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccc(Br)c(Cl)c1.

What is the InChIKey of 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

The InChIKey is SWPZEZOOHHWRBY-YRTYMPHOSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O4S/c1-2-28-21(29)20(33-23(28)27-13-4-6-16(24)18(26)10-13)11-14-5-8-19(32-14)12-3-7-17(25)15(9-12)22(30)31/h3-11H,2H2,1H3,(H,30,31)/b20-11+,27-23-.

What are the key properties of 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?

5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 566.26 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126027342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).