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

C26H21ClN2O6S — CID 137050474

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

4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 137050474) has the molecular formula C26H21ClN2O6S and a molecular weight of 524.98 g/mol. Its IUPAC name is 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 137050474
• Molecular Formula: C26H21ClN2O6S
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.08
• IUPAC Name: 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C26H21ClN2O6S/c1-33-19-9-7-18(8-10-19)28-26-29-24(30)22(36-26)13-16-11-20(27)23(21(12-16)34-2)35-14-15-3-5-17(6-4-15)25(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,28,29,30)/b22-13+
• InChIKey: KXIDSIGBEMIVCM-LPYMAVHISA-N
• XLogP: 5.53
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	5.53
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 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 137050474) is 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1.

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

The InChIKey is KXIDSIGBEMIVCM-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21ClN2O6S/c1-33-19-9-7-18(8-10-19)28-26-29-24(30)22(36-26)13-16-11-20(27)23(21(12-16)34-2)35-14-15-3-5-17(6-4-15)25(31)32/h3-13H,14H2,1-2H3,(H,31,32)(H,28,29,30)/b22-13+.

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

4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 524.98 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137050474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).