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

C15H14F2N2O3S2 — CID 151172046

IUPACN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C15H14F2N2O3S2/c16-14(17)7-4-8-24(21,22)15-18-9-13(23-15)11-19(20)10-12-5-2-1-3-6-12/h1-3,5-7,9,11H,4,8,10H2/b19-11-
InChIKeyNCMIJUWPWPLMPF-ODLFYWEKSA-N
MW372.42 g/mol
LogP3.22
Rot. Bonds7

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

N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 151172046) has the molecular formula C15H14F2N2O3S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
PubChem CID151172046
Molecular FormulaC15H14F2N2O3S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC NameN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C15H14F2N2O3S2/c16-14(17)7-4-8-24(21,22)15-18-9-13(23-15)11-19(20)10-12-5-2-1-3-6-12/h1-3,5-7,9,11H,4,8,10H2/b19-11-
InChIKeyNCMIJUWPWPLMPF-ODLFYWEKSA-N
XLogP3.22
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.22
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (CID 151172046) is N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is O=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1.
What is the InChIKey of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is NCMIJUWPWPLMPF-ODLFYWEKSA-N. The full InChI is InChI=1S/C15H14F2N2O3S2/c16-14(17)7-4-8-24(21,22)15-18-9-13(23-15)11-19(20)10-12-5-2-1-3-6-12/h1-3,5-7,9,11H,4,8,10H2/b19-11-.
What are the key properties of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 372.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 151172046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).