4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C29H27ClN2O5S — CID 126093462

About 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126093462) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126093462
• Molecular Formula: C29H27ClN2O5S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H27ClN2O5S/c1-18(2)16-32-27(33)26(38-29(32)31-23-11-9-22(30)10-12-23)15-20-6-13-24(25(14-20)36-3)37-17-19-4-7-21(8-5-19)28(34)35/h4-15,18H,16-17H2,1-3H3,(H,34,35)/b26-15-,31-29+
• InChIKey: GGXVSVNCMVSDOO-QUUBRYRRSA-N
• XLogP: 6.89
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126093462) is 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is GGXVSVNCMVSDOO-QUUBRYRRSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c1-18(2)16-32-27(33)26(38-29(32)31-23-11-9-22(30)10-12-23)15-20-6-13-24(25(14-20)36-3)37-17-19-4-7-21(8-5-19)28(34)35/h4-15,18H,16-17H2,1-3H3,(H,34,35)/b26-15-,31-29+.

What are the key properties of 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 551.06 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).