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

C20H16ClF3N2O3S — CID 135536197

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC
InChIInChI=1S/C20H16ClF3N2O3S/c1-3-29-15-7-4-11(8-16(15)28-2)9-17-18(27)26-19(30-17)25-12-5-6-14(21)13(10-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,25,26,27)
InChIKeyUWKCLEVOAHCHPK-UHFFFAOYSA-N
MW456.87 g/mol
LogP5.66
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135536197) has the molecular formula C20H16ClF3N2O3S and a molecular weight of 456.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135536197
Molecular FormulaC20H16ClF3N2O3S
Molecular Weight456.87 g/mol
Exact Mass456.05
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC
InChIInChI=1S/C20H16ClF3N2O3S/c1-3-29-15-7-4-11(8-16(15)28-2)9-17-18(27)26-19(30-17)25-12-5-6-14(21)13(10-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,25,26,27)
InChIKeyUWKCLEVOAHCHPK-UHFFFAOYSA-N
XLogP5.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.66
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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064730
2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941722
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135490696
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416511
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486856
5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523221
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062783
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137064014
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069530
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844355

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135536197) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(C=C2S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UWKCLEVOAHCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3S/c1-3-29-15-7-4-11(8-16(15)28-2)9-17-18(27)26-19(30-17)25-12-5-6-14(21)13(10-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 456.87 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135536197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).