[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

C21H21F3N2O2S — CID 18291037

About [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (PubChem CID 18291037) has the molecular formula C21H21F3N2O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
• PubChem CID: 18291037
• Molecular Formula: C21H21F3N2O2S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.13
• IUPAC Name: [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
• SMILES: Cc1cccc(/N=C2\SC(C)CN2C(=O)c2ccc(COCC(F)(F)F)cc2)c1
• InChI: InChI=1S/C21H21F3N2O2S/c1-14-4-3-5-18(10-14)25-20-26(11-15(2)29-20)19(27)17-8-6-16(7-9-17)12-28-13-21(22,23)24/h3-10,15H,11-13H2,1-2H3/b25-20-
• InChIKey: MISKSKCATMMHSB-QQTULTPQSA-N
• XLogP: 5.34
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?

The IUPAC name of [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (CID 18291037) is [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.

What is the SMILES notation for [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?

The canonical SMILES for [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is Cc1cccc(/N=C2\SC(C)CN2C(=O)c2ccc(COCC(F)(F)F)cc2)c1.

What is the InChIKey of [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?

The InChIKey is MISKSKCATMMHSB-QQTULTPQSA-N. The full InChI is InChI=1S/C21H21F3N2O2S/c1-14-4-3-5-18(10-14)25-20-26(11-15(2)29-20)19(27)17-8-6-16(7-9-17)12-28-13-21(22,23)24/h3-10,15H,11-13H2,1-2H3/b25-20-.

What are the key properties of [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?

[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone has a molecular weight of 422.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is sourced from PubChem (CID 18291037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).