ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate

C23H21BrN2O6S — CID 58956150

IUPACethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2nc(-c3ccc4c(c3)NC(=O)CO4)c(Br)s2)cc1C
InChIInChI=1S/C23H21BrN2O6S/c1-3-29-21(28)12-32-17-7-5-15(8-13(17)2)30-11-20-26-22(23(24)33-20)14-4-6-18-16(9-14)25-19(27)10-31-18/h4-9H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyQDYGDHMBRUCLNQ-UHFFFAOYSA-N
MW533.40 g/mol
LogP4.73
Rot. Bonds8

About ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate

ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate (PubChem CID 58956150) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
PubChem CID58956150
Molecular FormulaC23H21BrN2O6S
Molecular Weight533.40 g/mol
Exact Mass532.03
IUPAC Nameethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OCc2nc(-c3ccc4c(c3)NC(=O)CO4)c(Br)s2)cc1C
InChIInChI=1S/C23H21BrN2O6S/c1-3-29-21(28)12-32-17-7-5-15(8-13(17)2)30-11-20-26-22(23(24)33-20)14-4-6-18-16(9-14)25-19(27)10-31-18/h4-9H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyQDYGDHMBRUCLNQ-UHFFFAOYSA-N
XLogP4.73
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate (CID 58956150) is ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(OCc2nc(-c3ccc4c(c3)NC(=O)CO4)c(Br)s2)cc1C.
What is the InChIKey of ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
The InChIKey is QDYGDHMBRUCLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c1-3-29-21(28)12-32-17-7-5-15(8-13(17)2)30-11-20-26-22(23(24)33-20)14-4-6-18-16(9-14)25-19(27)10-31-18/h4-9H,3,10-12H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate?
ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate has a molecular weight of 533.40 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-bromo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 58956150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).