3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C28H25ClN2O6S — CID 137079643

About 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 137079643) has the molecular formula C28H25ClN2O6S and a molecular weight of 553.04 g/mol. Its IUPAC name is 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 137079643
• Molecular Formula: C28H25ClN2O6S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OCC)c3)S2)cc1
• InChI: InChI=1S/C28H25ClN2O6S/c1-3-35-21-10-8-20(9-11-21)30-28-31-26(32)24(38-28)15-18-13-22(29)25(23(14-18)36-4-2)37-16-17-6-5-7-19(12-17)27(33)34/h5-15H,3-4,16H2,1-2H3,(H,33,34)(H,30,31,32)/b24-15+
• InChIKey: YZAZPQJEXLAYET-BUVRLJJBSA-N
• XLogP: 6.31
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 137079643) is 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OCC)c3)S2)cc1.

What is the InChIKey of 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is YZAZPQJEXLAYET-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25ClN2O6S/c1-3-35-21-10-8-20(9-11-21)30-28-31-26(32)24(38-28)15-18-13-22(29)25(23(14-18)36-4-2)37-16-17-6-5-7-19(12-17)27(33)34/h5-15H,3-4,16H2,1-2H3,(H,33,34)(H,30,31,32)/b24-15+.

What are the key properties of 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 553.04 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).