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

C13H15F3N2OS2 — CID 150679709

IUPAC1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
SMILESCCON=Cc1sc(SCCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C13H15F3N2OS2/c1-2-19-17-7-10-11(8-3-4-8)18-13(21-10)20-6-5-9(14)12(15)16/h7-8H,2-6H2,1H3
InChIKeyJHPPCGVJKNKVIL-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.95
Rot. Bonds8

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

1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine (PubChem CID 150679709) has the molecular formula C13H15F3N2OS2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
PubChem CID150679709
Molecular FormulaC13H15F3N2OS2
Molecular Weight336.40 g/mol
Exact Mass336.06
IUPAC Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
SMILESCCON=Cc1sc(SCCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C13H15F3N2OS2/c1-2-19-17-7-10-11(8-3-4-8)18-13(21-10)20-6-5-9(14)12(15)16/h7-8H,2-6H2,1H3
InChIKeyJHPPCGVJKNKVIL-UHFFFAOYSA-N
XLogP4.95
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.95
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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Related Compounds

1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 151920097
1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
CID 155231130
5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
CID 151478182
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
CID 155226907
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
CID 151743691
N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231142
2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 135334487
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 162144119
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226694
5-ethyl-3-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
CID 150060700
N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 134093060

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The IUPAC name of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine (CID 150679709) is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine.
What is the SMILES notation for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The canonical SMILES for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine is CCON=Cc1sc(SCCC(F)=C(F)F)nc1C1CC1.
What is the InChIKey of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
The InChIKey is JHPPCGVJKNKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS2/c1-2-19-17-7-10-11(8-3-4-8)18-13(21-10)20-6-5-9(14)12(15)16/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine?
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine has a molecular weight of 336.40 g/mol, XLogP of 4.95, 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-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine is sourced from PubChem (CID 150679709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).