2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate

C16H16N2O5S — CID 39086298

IUPAC2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESCOCCOC(=O)CN1C(=O)COc2ccc(-c3cscn3)cc21
InChIInChI=1S/C16H16N2O5S/c1-21-4-5-22-16(20)7-18-13-6-11(12-9-24-10-17-12)2-3-14(13)23-8-15(18)19/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyTYJRYGIHOPGQBC-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.73
Rot. Bonds6

About 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate

2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (PubChem CID 39086298) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
PubChem CID39086298
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESCOCCOC(=O)CN1C(=O)COc2ccc(-c3cscn3)cc21
InChIInChI=1S/C16H16N2O5S/c1-21-4-5-22-16(20)7-18-13-6-11(12-9-24-10-17-12)2-3-14(13)23-8-15(18)19/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyTYJRYGIHOPGQBC-UHFFFAOYSA-N
XLogP1.73
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
CID 39086338
4-(2-morpholin-4-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086444
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (CID 39086298) is 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is COCCOC(=O)CN1C(=O)COc2ccc(-c3cscn3)cc21.
What is the InChIKey of 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The InChIKey is TYJRYGIHOPGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-21-4-5-22-16(20)7-18-13-6-11(12-9-24-10-17-12)2-3-14(13)23-8-15(18)19/h2-3,6,9-10H,4-5,7-8H2,1H3.
What are the key properties of 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate has a molecular weight of 348.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 39086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).