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

C15H14F2N2O2S2 — CID 150700601

IUPACN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C15H14F2N2O2S2/c16-14(17)7-4-8-23(21)15-18-9-13(22-15)11-19(20)10-12-5-2-1-3-6-12/h1-3,5-7,9,11H,4,8,10H2/b19-11-
InChIKeyJLUFBNISLAURBI-ODLFYWEKSA-N
MW356.42 g/mol
LogP3.55
Rot. Bonds7

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

N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 150700601) has the molecular formula C15H14F2N2O2S2 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
PubChem CID150700601
Molecular FormulaC15H14F2N2O2S2
Molecular Weight356.42 g/mol
Exact Mass356.05
IUPAC NameN-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1
InChIInChI=1S/C15H14F2N2O2S2/c16-14(17)7-4-8-23(21)15-18-9-13(22-15)11-19(20)10-12-5-2-1-3-6-12/h1-3,5-7,9,11H,4,8,10H2/b19-11-
InChIKeyJLUFBNISLAURBI-ODLFYWEKSA-N
XLogP3.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-Pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
CID 118733211
5-Pyridin-4-yl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole
CID 118733215
2-(4,4-Difluorobut-3-enylsulfanyl)-5-phenyl-1,3-thiazole
CID 21850401
5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 59263289
5-Phenyl-1,3-thiazole;trifluoromethanesulfonic acid
CID 90384679
(NE,R)-N-[[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 90451740
(R)-N-[[2-[4-(difluoromethyl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 123275908
Ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol
CID 142133433
(Z)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 150812941
(E)-N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 150812942
(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226601
(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226612

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide (CID 150700601) is N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide is O=S(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccccc2)s1.
What is the InChIKey of N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is JLUFBNISLAURBI-ODLFYWEKSA-N. The full InChI is InChI=1S/C15H14F2N2O2S2/c16-14(17)7-4-8-23(21)15-18-9-13(22-15)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-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide?
N-benzyl-1-[2-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 356.42 g/mol, XLogP of 3.55, 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-(4,4-difluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 150700601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).