5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one

C20H18ClF3N2OS — CID 135707423

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-11(2)12-3-6-15(7-4-12)25-19-26-18(27)17(28-19)10-13-9-14(20(22,23)24)5-8-16(13)21/h3-9,11,17H,10H2,1-2H3,(H,25,26,27)
InChIKeyWAUXBAMKTIYJMQ-UHFFFAOYSA-N
MW426.89 g/mol
LogP5.94
Rot. Bonds4

About 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one

5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135707423) has the molecular formula C20H18ClF3N2OS and a molecular weight of 426.89 g/mol. Its IUPAC name is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135707423
Molecular FormulaC20H18ClF3N2OS
Molecular Weight426.89 g/mol
Exact Mass426.08
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1
InChIInChI=1S/C20H18ClF3N2OS/c1-11(2)12-3-6-15(7-4-12)25-19-26-18(27)17(28-19)10-13-9-14(20(22,23)24)5-8-16(13)21/h3-9,11,17H,10H2,1-2H3,(H,25,26,27)
InChIKeyWAUXBAMKTIYJMQ-UHFFFAOYSA-N
XLogP5.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenyl)methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
CID 135458588
(2Z)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135707253
(5R)-5-[(2,5-dichlorophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 135665703
(5S)-2-(4-chlorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555571
2-(4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135707347
5-[(3-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
CID 135707412
(2E)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135447413
(5R)-2-(4-fluorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135690239
(5S)-2-phenylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555574
(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135912748
(5S)-5-[(2,3-dichlorophenyl)methyl]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135665701
(5R)-5-[(2,3-dichlorophenyl)methyl]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136720879

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one (CID 135707423) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one is CC(C)c1ccc(/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1.
What is the InChIKey of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is WAUXBAMKTIYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2OS/c1-11(2)12-3-6-15(7-4-12)25-19-26-18(27)17(28-19)10-13-9-14(20(22,23)24)5-8-16(13)21/h3-9,11,17H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one?
5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 426.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).