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

C19H21F3N2O2S2 — CID 155226601

IUPAC(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCC(C)CCO/N=C(\c1ccccc1)c1cnc(S(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C19H21F3N2O2S2/c1-13(2)8-10-26-24-17(14-6-4-3-5-7-14)16-12-23-19(27-16)28(25)11-9-15(20)18(21)22/h3-7,12-13H,8-11H2,1-2H3/b24-17+
InChIKeyWZMQZDPBEHDCBX-JJIBRWJFSA-N
MW430.52 g/mol
LogP5.53
Rot. Bonds10

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

(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226601) has the molecular formula C19H21F3N2O2S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226601
Molecular FormulaC19H21F3N2O2S2
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC Name(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCC(C)CCO/N=C(\c1ccccc1)c1cnc(S(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C19H21F3N2O2S2/c1-13(2)8-10-26-24-17(14-6-4-3-5-7-14)16-12-23-19(27-16)28(25)11-9-15(20)18(21)22/h3-7,12-13H,8-11H2,1-2H3/b24-17+
InChIKeyWZMQZDPBEHDCBX-JJIBRWJFSA-N
XLogP5.53
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 155226601) is (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is CC(C)CCO/N=C(\c1ccccc1)c1cnc(S(=O)CCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is WZMQZDPBEHDCBX-JJIBRWJFSA-N. The full InChI is InChI=1S/C19H21F3N2O2S2/c1-13(2)8-10-26-24-17(14-6-4-3-5-7-14)16-12-23-19(27-16)28(25)11-9-15(20)18(21)22/h3-7,12-13H,8-11H2,1-2H3/b24-17+.
What are the key properties of (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 430.52 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbutoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).