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

C11H13F3N2O3S2 — CID 155226679

IUPAC(E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C11H13F3N2O3S2/c1-3-19-15-6-8-10(18-2)16-11(20-8)21(17)5-4-7(12)9(13)14/h6H,3-5H2,1-2H3/b15-6+
InChIKeyKNDCCGWXKNWQNC-GIDUJCDVSA-N
MW342.36 g/mol
LogP3.10
Rot. Bonds8

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

(E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226679) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226679
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC Name(E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C11H13F3N2O3S2/c1-3-19-15-6-8-10(18-2)16-11(20-8)21(17)5-4-7(12)9(13)14/h6H,3-5H2,1-2H3/b15-6+
InChIKeyKNDCCGWXKNWQNC-GIDUJCDVSA-N
XLogP3.10
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 150345415
4-Methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
CID 150887250
N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 151564824
N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 152412738
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226694
N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231010
N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231040

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 155226679) is (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is CCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC.
What is the InChIKey of (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is KNDCCGWXKNWQNC-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-3-19-15-6-8-10(18-2)16-11(20-8)21(17)5-4-7(12)9(13)14/h6H,3-5H2,1-2H3/b15-6+.
What are the key properties of (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 342.36 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).