(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate

C10H13N2O3S- — CID 59926823

IUPAC(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate
SMILESCC(C)(C)O/C([O-])=N/c1ncc(CC=O)s1
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-8-11-6-7(16-8)4-5-13/h5-6H,4H2,1-3H3,(H,11,12,14)/p-1
InChIKeyXFTJMIQRZBXYDD-UHFFFAOYSA-M
MW241.29 g/mol
LogP1.05
Rot. Bonds3

About (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate

(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate (PubChem CID 59926823) has the molecular formula C10H13N2O3S- and a molecular weight of 241.29 g/mol. Its IUPAC name is (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate.

Molecular Properties

Compound Name(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate
PubChem CID59926823
Molecular FormulaC10H13N2O3S-
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Name(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate
SMILESCC(C)(C)O/C([O-])=N/c1ncc(CC=O)s1
InChIInChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-8-11-6-7(16-8)4-5-13/h5-6H,4H2,1-3H3,(H,11,12,14)/p-1
InChIKeyXFTJMIQRZBXYDD-UHFFFAOYSA-M
XLogP1.05
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate?
The IUPAC name of (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate (CID 59926823) is (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate.
What is the SMILES notation for (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate?
The canonical SMILES for (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate is CC(C)(C)O/C([O-])=N/c1ncc(CC=O)s1.
What is the InChIKey of (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate?
The InChIKey is XFTJMIQRZBXYDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,3)15-9(14)12-8-11-6-7(16-8)4-5-13/h5-6H,4H2,1-3H3,(H,11,12,14)/p-1.
What are the key properties of (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate?
(1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate has a molecular weight of 241.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(2-methylpropan-2-yl)oxy]-N-[5-(2-oxoethyl)-1,3-thiazol-2-yl]methanimidate is sourced from PubChem (CID 59926823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).