1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine

C10H10ClF3N2OS2 — CID 155231130

IUPAC1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
SMILESCCON=Cc1nc(SCCC(F)=C(F)F)sc1Cl
InChIInChI=1S/C10H10ClF3N2OS2/c1-2-17-15-5-7-8(11)19-10(16-7)18-4-3-6(12)9(13)14/h5H,2-4H2,1H3
InChIKeyZIEDGHPZLNAINB-UHFFFAOYSA-N
MW330.78 g/mol
LogP4.73
Rot. Bonds7

About 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine

1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine (PubChem CID 155231130) has the molecular formula C10H10ClF3N2OS2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine.

Molecular Properties

Compound Name1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
PubChem CID155231130
Molecular FormulaC10H10ClF3N2OS2
Molecular Weight330.78 g/mol
Exact Mass329.99
IUPAC Name1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
SMILESCCON=Cc1nc(SCCC(F)=C(F)F)sc1Cl
InChIInChI=1S/C10H10ClF3N2OS2/c1-2-17-15-5-7-8(11)19-10(16-7)18-4-3-6(12)9(13)14/h5H,2-4H2,1H3
InChIKeyZIEDGHPZLNAINB-UHFFFAOYSA-N
XLogP4.73
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine?
The IUPAC name of 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine (CID 155231130) is 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine.
What is the SMILES notation for 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine?
The canonical SMILES for 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine is CCON=Cc1nc(SCCC(F)=C(F)F)sc1Cl.
What is the InChIKey of 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine?
The InChIKey is ZIEDGHPZLNAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2OS2/c1-2-17-15-5-7-8(11)19-10(16-7)18-4-3-6(12)9(13)14/h5H,2-4H2,1H3.
What are the key properties of 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine?
1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine has a molecular weight of 330.78 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine is sourced from PubChem (CID 155231130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).