N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide

C15H13F3N2OS2 — CID 150389706

IUPACN-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide
SMILES[O-]/[N+](=C\c1cnc(SCCC(F)=C(F)F)s1)Cc1ccccc1
InChIInChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)10-20(21)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2/b20-10-
InChIKeyHBLFHBLYRSLWNV-JMIUGGIZSA-N
MW358.41 g/mol
LogP4.83
Rot. Bonds7

About N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide

N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 150389706) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide
PubChem CID150389706
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC NameN-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide
SMILES[O-]/[N+](=C\c1cnc(SCCC(F)=C(F)F)s1)Cc1ccccc1
InChIInChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)10-20(21)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2/b20-10-
InChIKeyHBLFHBLYRSLWNV-JMIUGGIZSA-N
XLogP4.83
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide (CID 150389706) is N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide is [O-]/[N+](=C\c1cnc(SCCC(F)=C(F)F)s1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is HBLFHBLYRSLWNV-JMIUGGIZSA-N. The full InChI is InChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)10-20(21)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2/b20-10-.
What are the key properties of N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 358.41 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 150389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).