2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C20H16Cl2N2O4S — CID 135941463

About 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 135941463) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 135941463
• Molecular Formula: C20H16Cl2N2O4S
• Molecular Weight: 451.33 g/mol
• Exact Mass: 450.02
• IUPAC Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)O
• InChI: InChI=1S/C20H16Cl2N2O4S/c1-2-15(19(26)27)28-12-8-6-11(7-9-12)10-16-18(25)24-20(29-16)23-14-5-3-4-13(21)17(14)22/h3-10,15H,2H2,1H3,(H,26,27)(H,23,24,25)/b16-10+
• InChIKey: GYHFEIARQUUCDK-MHWRWJLKSA-N
• XLogP: 5.13
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.33
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 135941463) is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)O.

What is the InChIKey of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The InChIKey is GYHFEIARQUUCDK-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-2-15(19(26)27)28-12-8-6-11(7-9-12)10-16-18(25)24-20(29-16)23-14-5-3-4-13(21)17(14)22/h3-10,15H,2H2,1H3,(H,26,27)(H,23,24,25)/b16-10+.

What are the key properties of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 451.33 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135941463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).