4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C30H20Cl2N2O4S — CID 126084399

About 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126084399) has the molecular formula C30H20Cl2N2O4S and a molecular weight of 575.47 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126084399
• Molecular Formula: C30H20Cl2N2O4S
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.05
• IUPAC Name: 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C30H20Cl2N2O4S/c31-24-15-20(16-25(32)27(24)38-18-19-11-13-21(14-12-19)29(36)37)17-26-28(35)34(23-9-5-2-6-10-23)30(39-26)33-22-7-3-1-4-8-22/h1-17H,18H2,(H,36,37)/b26-17+,33-30-
• InChIKey: GHXDZCLKDJSPFQ-AHXPITADSA-N
• XLogP: 8.08
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126084399) is 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2Cl)cc1.

What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is GHXDZCLKDJSPFQ-AHXPITADSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4S/c31-24-15-20(16-25(32)27(24)38-18-19-11-13-21(14-12-19)29(36)37)17-26-28(35)34(23-9-5-2-6-10-23)30(39-26)33-22-7-3-1-4-8-22/h1-17H,18H2,(H,36,37)/b26-17+,33-30-.

What are the key properties of 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 575.47 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dichloro-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126084399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).