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

C14H19F3N2OS2 — CID 155226611

IUPAC(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
SMILESCC(C)CCO/N=C/Cc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C14H19F3N2OS2/c1-10(2)4-7-20-19-6-3-11-9-18-14(22-11)21-8-5-12(15)13(16)17/h6,9-10H,3-5,7-8H2,1-2H3/b19-6+
InChIKeyXNDOHMJLAROPIT-KPSZGOFPSA-N
MW352.45 g/mol
LogP5.29
Rot. Bonds10

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

(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine (PubChem CID 155226611) has the molecular formula C14H19F3N2OS2 and a molecular weight of 352.45 g/mol. Its IUPAC name is (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
PubChem CID155226611
Molecular FormulaC14H19F3N2OS2
Molecular Weight352.45 g/mol
Exact Mass352.09
IUPAC Name(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
SMILESCC(C)CCO/N=C/Cc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C14H19F3N2OS2/c1-10(2)4-7-20-19-6-3-11-9-18-14(22-11)21-8-5-12(15)13(16)17/h6,9-10H,3-5,7-8H2,1-2H3/b19-6+
InChIKeyXNDOHMJLAROPIT-KPSZGOFPSA-N
XLogP5.29
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The IUPAC name of (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine (CID 155226611) is (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine is CC(C)CCO/N=C/Cc1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The InChIKey is XNDOHMJLAROPIT-KPSZGOFPSA-N. The full InChI is InChI=1S/C14H19F3N2OS2/c1-10(2)4-7-20-19-6-3-11-9-18-14(22-11)21-8-5-12(15)13(16)17/h6,9-10H,3-5,7-8H2,1-2H3/b19-6+.
What are the key properties of (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine has a molecular weight of 352.45 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine is sourced from PubChem (CID 155226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).