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

C20H17F3N2O3S — CID 135490696

IUPAC(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC
InChIInChI=1S/C20H17F3N2O3S/c1-3-28-15-8-7-12(9-16(15)27-2)10-17-18(26)25-19(29-17)24-14-6-4-5-13(11-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26)/b17-10+
InChIKeyNSVXMZCZRULHQD-LICLKQGHSA-N
MW422.43 g/mol
LogP5.00
Rot. Bonds5

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

(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135490696) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID135490696
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC
InChIInChI=1S/C20H17F3N2O3S/c1-3-28-15-8-7-12(9-16(15)27-2)10-17-18(26)25-19(29-17)24-14-6-4-5-13(11-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26)/b17-10+
InChIKeyNSVXMZCZRULHQD-LICLKQGHSA-N
XLogP5.00
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062783
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135563230
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135536197
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486856
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064730
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135486855
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5Z)-2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770918
2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135457268

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135490696) is (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is NSVXMZCZRULHQD-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-3-28-15-8-7-12(9-16(15)27-2)10-17-18(26)25-19(29-17)24-14-6-4-5-13(11-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26)/b17-10+.
What are the key properties of (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 422.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135490696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).