(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine

C15H13F3N2O2S2 — CID 150812942

IUPAC(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H13F3N2O2S2/c1-22-19-9-12-13(10-5-3-2-4-6-10)20-15(23-12)24(21)8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3/b19-9+
InChIKeyKIGSICIJPVBKTR-DJKKODMXSA-N
MW374.41 g/mol
LogP4.37
Rot. Bonds7

About (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine

(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 150812942) has the molecular formula C15H13F3N2O2S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID150812942
Molecular FormulaC15H13F3N2O2S2
Molecular Weight374.41 g/mol
Exact Mass374.04
IUPAC Name(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H13F3N2O2S2/c1-22-19-9-12-13(10-5-3-2-4-6-10)20-15(23-12)24(21)8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3/b19-9+
InChIKeyKIGSICIJPVBKTR-DJKKODMXSA-N
XLogP4.37
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 150812942) is (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is CO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1-c1ccccc1.
What is the InChIKey of (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is KIGSICIJPVBKTR-DJKKODMXSA-N. The full InChI is InChI=1S/C15H13F3N2O2S2/c1-22-19-9-12-13(10-5-3-2-4-6-10)20-15(23-12)24(21)8-7-11(16)14(17)18/h2-6,9H,7-8H2,1H3/b19-9+.
What are the key properties of (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 374.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 150812942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).