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

C21H18N2O5S — CID 39086299

IUPAC2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)OCCOc1ccccc1
InChIInChI=1S/C21H18N2O5S/c24-20-12-28-19-7-6-15(17-13-29-14-22-17)10-18(19)23(20)11-21(25)27-9-8-26-16-4-2-1-3-5-16/h1-7,10,13-14H,8-9,11-12H2
InChIKeyHMWCEAFNKQOTLS-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.16
Rot. Bonds7

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

2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (PubChem CID 39086299) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
PubChem CID39086299
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)OCCOc1ccccc1
InChIInChI=1S/C21H18N2O5S/c24-20-12-28-19-7-6-15(17-13-29-14-22-17)10-18(19)23(20)11-21(25)27-9-8-26-16-4-2-1-3-5-16/h1-7,10,13-14H,8-9,11-12H2
InChIKeyHMWCEAFNKQOTLS-UHFFFAOYSA-N
XLogP3.16
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.16
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-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
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
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
CID 39086338
N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086105
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
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-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate (CID 39086299) is 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is O=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
The InChIKey is HMWCEAFNKQOTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-20-12-28-19-7-6-15(17-13-29-14-22-17)10-18(19)23(20)11-21(25)27-9-8-26-16-4-2-1-3-5-16/h1-7,10,13-14H,8-9,11-12H2.
What are the key properties of 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate?
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate has a molecular weight of 410.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 39086299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).