tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate

C12H17N3O4S — CID 142637269

IUPACtert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H17N3O4S/c1-7(16)13-11-14-8(6-20-11)9(15-18-5)10(17)19-12(2,3)4/h6H,1-5H3,(H,13,14,16)
InChIKeyLULNQXJAFLOUTD-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate

tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate (PubChem CID 142637269) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
PubChem CID142637269
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nametert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H17N3O4S/c1-7(16)13-11-14-8(6-20-11)9(15-18-5)10(17)19-12(2,3)4/h6H,1-5H3,(H,13,14,16)
InChIKeyLULNQXJAFLOUTD-UHFFFAOYSA-N
XLogP1.79
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The IUPAC name of tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate (CID 142637269) is tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate.
What is the SMILES notation for tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The canonical SMILES for tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate is CON=C(C(=O)OC(C)(C)C)c1csc(NC(C)=O)n1.
What is the InChIKey of tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
The InChIKey is LULNQXJAFLOUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(16)13-11-14-8(6-20-11)9(15-18-5)10(17)19-12(2,3)4/h6H,1-5H3,(H,13,14,16).
What are the key properties of tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate?
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate has a molecular weight of 299.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate is sourced from PubChem (CID 142637269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).