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

C10H11F3N2O2S2 — CID 150469922

IUPAC(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(S(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2O2S2/c1-2-17-15-6-7-5-14-10(18-7)19(16)4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyHROVVUYJLIMGAQ-GIDUJCDVSA-N
MW312.34 g/mol
LogP3.09
Rot. Bonds7

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

(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 150469922) has the molecular formula C10H11F3N2O2S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID150469922
Molecular FormulaC10H11F3N2O2S2
Molecular Weight312.34 g/mol
Exact Mass312.02
IUPAC Name(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCCO/N=C/c1cnc(S(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2O2S2/c1-2-17-15-6-7-5-14-10(18-7)19(16)4-3-8(11)9(12)13/h5-6H,2-4H2,1H3/b15-6+
InChIKeyHROVVUYJLIMGAQ-GIDUJCDVSA-N
XLogP3.09
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.09
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'}

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Related Compounds

2-(4,4-Difluorobut-3-enylsulfinyl)-5-methyl-1,3-thiazole
CID 21850574
2-(4,4-Difluorobut-3-enylsulfonyl)-5-methyl-1,3-thiazole
CID 21850599
(R)-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methylidene]propane-2-sulfinamide
CID 141643758
5-Methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
CID 147741392
(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]ethanimine
CID 149749622
(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]ethanimine
CID 149749623
N-ethyl-1-[2-(3-fluoropropylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
CID 149824002
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
CID 149874216
(Z)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
CID 149874217
(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 149893392
(Z)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 149893393
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 149905913

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 150469922) is (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is CCO/N=C/c1cnc(S(=O)CCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is HROVVUYJLIMGAQ-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H11F3N2O2S2/c1-2-17-15-6-7-5-14-10(18-7)19(16)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-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 312.34 g/mol, XLogP of 3.09, 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-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 150469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).