(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane

C20H28N2O3S — CID 91507218

IUPAC(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2nc(/C=N\OC)cs2)c(C)c1.CC
InChIInChI=1S/C18H22N2O3S.C2H6/c1-5-6-7-22-16-8-13(2)18(14(3)9-16)23-11-17-20-15(12-24-17)10-19-21-4;1-2/h5-6,8-10,12H,7,11H2,1-4H3;1-2H3/b6-5+,19-10-;
InChIKeyJPYSSOCJLVKQNJ-JXQITDSSSA-N
MW376.52 g/mol
LogP5.30
Rot. Bonds8

About (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane

(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane (PubChem CID 91507218) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane
PubChem CID91507218
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OCc2nc(/C=N\OC)cs2)c(C)c1.CC
InChIInChI=1S/C18H22N2O3S.C2H6/c1-5-6-7-22-16-8-13(2)18(14(3)9-16)23-11-17-20-15(12-24-17)10-19-21-4;1-2/h5-6,8-10,12H,7,11H2,1-4H3;1-2H3/b6-5+,19-10-;
InChIKeyJPYSSOCJLVKQNJ-JXQITDSSSA-N
XLogP5.30
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-1-[5-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]thiophen-2-yl]-N-methoxymethanimine;ethane
CID 91086195
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-1-methylpyrazol-3-yl]-N-methoxymethanimine
CID 23379380
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-2-yl]-N-methoxyethanimine
CID 22962809
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
(E)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962989
(E)-1-[5-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]pyrimidin-2-yl]-N-methoxymethanimine
CID 22962962
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
(E)-1-[6-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]-3-pyridinyl]-N-methoxymethanimine
CID 22963027
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
CID 23379484

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane?
The IUPAC name of (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane (CID 91507218) is (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane?
The canonical SMILES for (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(OCc2nc(/C=N\OC)cs2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane?
The InChIKey is JPYSSOCJLVKQNJ-JXQITDSSSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2H6/c1-5-6-7-22-16-8-13(2)18(14(3)9-16)23-11-17-20-15(12-24-17)10-19-21-4;1-2/h5-6,8-10,12H,7,11H2,1-4H3;1-2H3/b6-5+,19-10-;.
What are the key properties of (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane?
(Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane has a molecular weight of 376.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-1,3-thiazol-4-yl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 91507218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).