1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine

C13H15F3N2O2S2 — CID 151920097

IUPAC1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
SMILESCCON=Cc1sc(S(=O)CCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C13H15F3N2O2S2/c1-2-20-17-7-10-11(8-3-4-8)18-13(21-10)22(19)6-5-9(14)12(15)16/h7-8H,2-6H2,1H3
InChIKeySWOUPNXOIWOAAD-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.97
Rot. Bonds8

About 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine

1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine (PubChem CID 151920097) has the molecular formula C13H15F3N2O2S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
PubChem CID151920097
Molecular FormulaC13H15F3N2O2S2
Molecular Weight352.40 g/mol
Exact Mass352.05
IUPAC Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
SMILESCCON=Cc1sc(S(=O)CCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C13H15F3N2O2S2/c1-2-20-17-7-10-11(8-3-4-8)18-13(21-10)22(19)6-5-9(14)12(15)16/h7-8H,2-6H2,1H3
InChIKeySWOUPNXOIWOAAD-UHFFFAOYSA-N
XLogP3.97
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.97
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 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The IUPAC name of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine (CID 151920097) is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine.
What is the SMILES notation for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The canonical SMILES for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine is CCON=Cc1sc(S(=O)CCC(F)=C(F)F)nc1C1CC1.
What is the InChIKey of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The InChIKey is SWOUPNXOIWOAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S2/c1-2-20-17-7-10-11(8-3-4-8)18-13(21-10)22(19)6-5-9(14)12(15)16/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine has a molecular weight of 352.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine is sourced from PubChem (CID 151920097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).