(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine

C10H11F3N2O3S2 — CID 150195830

IUPAC(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESCO/N=C(\C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2O3S2/c1-6(15-18-2)8-5-14-10(19-8)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-6+
InChIKeyFOKUTVKEECHKFJ-GIDUJCDVSA-N
MW328.34 g/mol
LogP2.75
Rot. Bonds6

About (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine

(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (PubChem CID 150195830) has the molecular formula C10H11F3N2O3S2 and a molecular weight of 328.34 g/mol. Its IUPAC name is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
PubChem CID150195830
Molecular FormulaC10H11F3N2O3S2
Molecular Weight328.34 g/mol
Exact Mass328.02
IUPAC Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESCO/N=C(\C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C10H11F3N2O3S2/c1-6(15-18-2)8-5-14-10(19-8)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-6+
InChIKeyFOKUTVKEECHKFJ-GIDUJCDVSA-N
XLogP2.75
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (CID 150195830) is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is CO/N=C(\C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The InChIKey is FOKUTVKEECHKFJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H11F3N2O3S2/c1-6(15-18-2)8-5-14-10(19-8)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-6+.
What are the key properties of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine has a molecular weight of 328.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is sourced from PubChem (CID 150195830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).