(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine

C10H11F3N2O4S — CID 155226641

IUPAC(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(S(=O)(=O)CCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O4S/c1-6-8(5-14-18-2)19-10(15-6)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyMCXHTUCNNPCZOQ-LHHJGKSTSA-N
MW312.27 g/mol
LogP2.20
Rot. Bonds6

About (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine

(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155226641) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155226641
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(S(=O)(=O)CCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O4S/c1-6-8(5-14-18-2)19-10(15-6)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyMCXHTUCNNPCZOQ-LHHJGKSTSA-N
XLogP2.20
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine 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 (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 155226641) is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is CO/N=C/c1oc(S(=O)(=O)CCC(F)=C(F)F)nc1C.
What is the InChIKey of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is MCXHTUCNNPCZOQ-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-6-8(5-14-18-2)19-10(15-6)20(16,17)4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+.
What are the key properties of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 312.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).