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

C18H17F3N2O2S2 — CID 155226612

IUPAC(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(CCC(F)=C(F)F)c1ncc(/C(=N/OCC2CC2)c2ccccc2)s1
InChIInChI=1S/C18H17F3N2O2S2/c19-14(17(20)21)8-9-27(24)18-22-10-15(26-18)16(13-4-2-1-3-5-13)23-25-11-12-6-7-12/h1-5,10,12H,6-9,11H2/b23-16+
InChIKeyIASVUZHJQSDECL-XQNSMLJCSA-N
MW414.47 g/mol
LogP4.90
Rot. Bonds9

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

(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226612) has the molecular formula C18H17F3N2O2S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226612
Molecular FormulaC18H17F3N2O2S2
Molecular Weight414.47 g/mol
Exact Mass414.07
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(CCC(F)=C(F)F)c1ncc(/C(=N/OCC2CC2)c2ccccc2)s1
InChIInChI=1S/C18H17F3N2O2S2/c19-14(17(20)21)8-9-27(24)18-22-10-15(26-18)16(13-4-2-1-3-5-13)23-25-11-12-6-7-12/h1-5,10,12H,6-9,11H2/b23-16+
InChIKeyIASVUZHJQSDECL-XQNSMLJCSA-N
XLogP4.90
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.90
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'}

Analyze (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-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-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 155226612) is (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is O=S(CCC(F)=C(F)F)c1ncc(/C(=N/OCC2CC2)c2ccccc2)s1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is IASVUZHJQSDECL-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H17F3N2O2S2/c19-14(17(20)21)8-9-27(24)18-22-10-15(26-18)16(13-4-2-1-3-5-13)23-25-11-12-6-7-12/h1-5,10,12H,6-9,11H2/b23-16+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 414.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-phenyl-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).