O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate

C20H19F3N2O2S — CID 59934442

IUPACO-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate
SMILESC/N=C(\C(=S)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-27-12-15-7-4-5-10-17(15)18(24-2)19(28)26-3/h4-11H,12H2,1-3H3/b24-18-,25-13+
InChIKeyCMMHJYGIVLVELQ-RFSHTLTISA-N
MW408.45 g/mol
LogP5.04
Rot. Bonds6

About O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate

O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate (PubChem CID 59934442) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate.

Molecular Properties

Compound NameO-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate
PubChem CID59934442
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC NameO-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate
SMILESC/N=C(\C(=S)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-27-12-15-7-4-5-10-17(15)18(24-2)19(28)26-3/h4-11H,12H2,1-3H3/b24-18-,25-13+
InChIKeyCMMHJYGIVLVELQ-RFSHTLTISA-N
XLogP5.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate 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 O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate?
The IUPAC name of O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate (CID 59934442) is O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate.
What is the SMILES notation for O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate?
The canonical SMILES for O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate is C/N=C(\C(=S)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate?
The InChIKey is CMMHJYGIVLVELQ-RFSHTLTISA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-27-12-15-7-4-5-10-17(15)18(24-2)19(28)26-3/h4-11H,12H2,1-3H3/b24-18-,25-13+.
What are the key properties of O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate?
O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate has a molecular weight of 408.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-methylimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanethioate is sourced from PubChem (CID 59934442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).