(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

C21H19F3N2O2S — CID 162675931

IUPAC(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
SMILESCCC/N=C1\S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1c1ccccc1C
InChIInChI=1S/C21H19F3N2O2S/c1-3-10-25-20-26(16-7-5-4-6-13(16)2)19(28)18(29-20)12-14-8-9-17(27)15(11-14)21(22,23)24/h4-9,11-12,27H,3,10H2,1-2H3/b18-12-,25-20-
InChIKeyPEGPVTBAMDVJHL-NQMSZFHHSA-N
MW420.46 g/mol
LogP5.61
Rot. Bonds4

About (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one (PubChem CID 162675931) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
PubChem CID162675931
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
SMILESCCC/N=C1\S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1c1ccccc1C
InChIInChI=1S/C21H19F3N2O2S/c1-3-10-25-20-26(16-7-5-4-6-13(16)2)19(28)18(29-20)12-14-8-9-17(27)15(11-14)21(22,23)24/h4-9,11-12,27H,3,10H2,1-2H3/b18-12-,25-20-
InChIKeyPEGPVTBAMDVJHL-NQMSZFHHSA-N
XLogP5.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 169132782
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-phenyl-2-propylimino-1,3-thiazolidin-4-one
CID 24956674
(5E)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 96895197
5-[[3-chloro-4-[(2S)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 162342648
(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one;(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one;(5Z)-5-(3,4-dihydro-2H-chromen-6-ylmethylidene)-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one;(5Z)-5-(3,4-dihydro-2H-chromen-6-ylmethylidene)-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 123985893
(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 11751166
5-[(4-hydroxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4067069
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979
methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 46886142
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[2,4,4,4-tetrafluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
CID 57412334
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
CID 76527597
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one (CID 162675931) is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one is CCC/N=C1\S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1c1ccccc1C.
What is the InChIKey of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one?
The InChIKey is PEGPVTBAMDVJHL-NQMSZFHHSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-3-10-25-20-26(16-7-5-4-6-13(16)2)19(28)18(29-20)12-14-8-9-17(27)15(11-14)21(22,23)24/h4-9,11-12,27H,3,10H2,1-2H3/b18-12-,25-20-.
What are the key properties of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one has a molecular weight of 420.46 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162675931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).