(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C20H17F3N2O2S — CID 126241116

IUPAC(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H17F3N2O2S/c1-3-25-18(26)17(12-13-5-4-6-14(11-13)20(21,22)23)28-19(25)24-15-7-9-16(27-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,24-19-
InChIKeyAUHWZAUQOMYSEL-AGRBSZBHSA-N
MW406.43 g/mol
LogP5.34
Rot. Bonds4

About (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126241116) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID126241116
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H17F3N2O2S/c1-3-25-18(26)17(12-13-5-4-6-14(11-13)20(21,22)23)28-19(25)24-15-7-9-16(27-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,24-19-
InChIKeyAUHWZAUQOMYSEL-AGRBSZBHSA-N
XLogP5.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
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

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126241653
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 126241515
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126251253
(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252065
(5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126240109
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252417
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486703
(5Z)-3-ethyl-5-[(3-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27408833
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126241116) is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AUHWZAUQOMYSEL-AGRBSZBHSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-3-25-18(26)17(12-13-5-4-6-14(11-13)20(21,22)23)28-19(25)24-15-7-9-16(27-2)10-8-15/h4-12H,3H2,1-2H3/b17-12+,24-19-.
What are the key properties of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 406.43 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126241116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).