(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine

C10H11F3N2OS2 — CID 151726081

IUPAC(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2OS2/c1-2-16-15-6-7-5-14-10(18-7)17-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyRJPDXHSTTHPIHG-GIDUJCDVSA-N
MW296.34 g/mol
LogP4.07
Rot. Bonds7

About (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine

(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 151726081) has the molecular formula C10H11F3N2OS2 and a molecular weight of 296.34 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
PubChem CID151726081
Molecular FormulaC10H11F3N2OS2
Molecular Weight296.34 g/mol
Exact Mass296.03
IUPAC Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2OS2/c1-2-16-15-6-7-5-14-10(18-7)17-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyRJPDXHSTTHPIHG-GIDUJCDVSA-N
XLogP4.07
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (CID 151726081) is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is CCO/N=C/c1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is RJPDXHSTTHPIHG-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H11F3N2OS2/c1-2-16-15-6-7-5-14-10(18-7)17-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+.
What are the key properties of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 296.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 151726081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).