tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate

C20H17F3N4O2S — CID 10670462

IUPACtert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)/C(=N/C(=C(C#N)C#N)c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-27(18(28)29-19(2,3)4)17(30-12)26-16(14(9-24)10-25)13-6-5-7-15(8-13)20(21,22)23/h5-8H,1,11H2,2-4H3/b26-17-
InChIKeyPIZVIOMKJHTQPM-ONUIUJJFSA-N
MW434.44 g/mol
LogP5.32
Rot. Bonds2

About tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate

tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate (PubChem CID 10670462) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate
PubChem CID10670462
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Nametert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)/C(=N/C(=C(C#N)C#N)c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C20H17F3N4O2S/c1-12-11-27(18(28)29-19(2,3)4)17(30-12)26-16(14(9-24)10-25)13-6-5-7-15(8-13)20(21,22)23/h5-8H,1,11H2,2-4H3/b26-17-
InChIKeyPIZVIOMKJHTQPM-ONUIUJJFSA-N
XLogP5.32
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate (CID 10670462) is tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate is C=C1CN(C(=O)OC(C)(C)C)/C(=N/C(=C(C#N)C#N)c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate?
The InChIKey is PIZVIOMKJHTQPM-ONUIUJJFSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-12-11-27(18(28)29-19(2,3)4)17(30-12)26-16(14(9-24)10-25)13-6-5-7-15(8-13)20(21,22)23/h5-8H,1,11H2,2-4H3/b26-17-.
What are the key properties of tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,2-dicyano-1-[3-(trifluoromethyl)phenyl]ethenyl]imino-5-methylidene-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10670462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).