methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H12ClF3N2O3S — CID 135523065

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

methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135523065) has the molecular formula C19H12ClF3N2O3S and a molecular weight of 440.83 g/mol. Its IUPAC name is methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 135523065
• Molecular Formula: C19H12ClF3N2O3S
• Molecular Weight: 440.83 g/mol
• Exact Mass: 440.02
• IUPAC Name: methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1
• InChI: InChI=1S/C19H12ClF3N2O3S/c1-28-17(27)11-4-2-10(3-5-11)8-15-16(26)25-18(29-15)24-14-9-12(19(21,22)23)6-7-13(14)20/h2-9H,1H3,(H,24,25,26)
• InChIKey: SKCBIECXDBQYSA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.83
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135523065) is methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1.

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

The InChIKey is SKCBIECXDBQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3S/c1-28-17(27)11-4-2-10(3-5-11)8-15-16(26)25-18(29-15)24-14-9-12(19(21,22)23)6-7-13(14)20/h2-9H,1H3,(H,24,25,26).

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

methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 440.83 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135523065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).