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

C13H15F3N2OS2 — CID 150465182

IUPAC(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCC1CC1)c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C13H15F3N2OS2/c1-8(18-19-7-9-2-3-9)11-6-17-13(21-11)20-5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+
InChIKeyHQPVGYHAJQZVDC-QGMBQPNBSA-N
MW336.40 g/mol
LogP4.85
Rot. Bonds8

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

(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine (PubChem CID 150465182) has the molecular formula C13H15F3N2OS2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
PubChem CID150465182
Molecular FormulaC13H15F3N2OS2
Molecular Weight336.40 g/mol
Exact Mass336.06
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCC1CC1)c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C13H15F3N2OS2/c1-8(18-19-7-9-2-3-9)11-6-17-13(21-11)20-5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+
InChIKeyHQPVGYHAJQZVDC-QGMBQPNBSA-N
XLogP4.85
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine (CID 150465182) is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine is C/C(=N\OCC1CC1)c1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
The InChIKey is HQPVGYHAJQZVDC-QGMBQPNBSA-N. The full InChI is InChI=1S/C13H15F3N2OS2/c1-8(18-19-7-9-2-3-9)11-6-17-13(21-11)20-5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine?
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine has a molecular weight of 336.40 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine is sourced from PubChem (CID 150465182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).