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

C10H8F6N2OS2 — CID 155226907

IUPAC(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(SCCC(F)=C(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H8F6N2OS2/c1-19-17-4-6-7(10(14,15)16)18-9(21-6)20-3-2-5(11)8(12)13/h4H,2-3H2,1H3/b17-4+
InChIKeyNHIMWZPNOUXIFL-HAVNEIBRSA-N
MW350.31 g/mol
LogP4.70
Rot. Bonds6

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

(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226907) has the molecular formula C10H8F6N2OS2 and a molecular weight of 350.31 g/mol. Its IUPAC name is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226907
Molecular FormulaC10H8F6N2OS2
Molecular Weight350.31 g/mol
Exact Mass350.00
IUPAC Name(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(SCCC(F)=C(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H8F6N2OS2/c1-19-17-4-6-7(10(14,15)16)18-9(21-6)20-3-2-5(11)8(12)13/h4H,2-3H2,1H3/b17-4+
InChIKeyNHIMWZPNOUXIFL-HAVNEIBRSA-N
XLogP4.70
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.70
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

5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
CID 151478182
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 150679709
1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
CID 155231130
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226694
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 151726081
N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 151817212
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
CID 151743691
2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 135334487
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
CID 155231145
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495514
N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231142

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine (CID 155226907) is (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine is CO/N=C/c1sc(SCCC(F)=C(F)F)nc1C(F)(F)F.
What is the InChIKey of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is NHIMWZPNOUXIFL-HAVNEIBRSA-N. The full InChI is InChI=1S/C10H8F6N2OS2/c1-19-17-4-6-7(10(14,15)16)18-9(21-6)20-3-2-5(11)8(12)13/h4H,2-3H2,1H3/b17-4+.
What are the key properties of (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 350.31 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).