2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C20H14ClF3N2O4S — CID 135941560

About 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135941560) has the molecular formula C20H14ClF3N2O4S and a molecular weight of 470.86 g/mol. Its IUPAC name is 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 135941560
• Molecular Formula: C20H14ClF3N2O4S
• Molecular Weight: 470.86 g/mol
• Exact Mass: 470.03
• IUPAC Name: 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: CC(Oc1ccccc1/C=C1/S/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)C(=O)O
• InChI: InChI=1S/C20H14ClF3N2O4S/c1-10(18(28)29)30-15-5-3-2-4-11(15)8-16-17(27)26-19(31-16)25-12-6-7-14(21)13(9-12)20(22,23)24/h2-10H,1H3,(H,28,29)(H,25,26,27)/b16-8+
• InChIKey: DPNNTHQUDHCONA-LZYBPNLTSA-N
• XLogP: 5.10
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.86
LogP ≤ 5	5.10
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-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135941560) is 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/S/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)C(=O)O.

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

The InChIKey is DPNNTHQUDHCONA-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H14ClF3N2O4S/c1-10(18(28)29)30-15-5-3-2-4-11(15)8-16-17(27)26-19(31-16)25-12-6-7-14(21)13(9-12)20(22,23)24/h2-10H,1H3,(H,28,29)(H,25,26,27)/b16-8+.

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

2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 470.86 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135941560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).