2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate

C15H15N3O5S — CID 11078594

IUPAC2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)Nc1ccccc1S2
InChIInChI=1S/C15H15N3O5S/c1-9(19)23-7-6-22-8-18-14-12(13(20)17-15(18)21)16-10-4-2-3-5-11(10)24-14/h2-5,16H,6-8H2,1H3,(H,17,20,21)
InChIKeyDCMCUYLVWOKCJZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.28
Rot. Bonds5

About 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate

2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate (PubChem CID 11078594) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate
PubChem CID11078594
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)Nc1ccccc1S2
InChIInChI=1S/C15H15N3O5S/c1-9(19)23-7-6-22-8-18-14-12(13(20)17-15(18)21)16-10-4-2-3-5-11(10)24-14/h2-5,16H,6-8H2,1H3,(H,17,20,21)
InChIKeyDCMCUYLVWOKCJZ-UHFFFAOYSA-N
XLogP1.28
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
CID 506485
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
CID 10618225
2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
CID 135545178
copper;10H-phenothiazin-1-yl acetate
CID 70290846
2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
CID 512927
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 595813
ethylcarbamic acid;10H-phenothiazine
CID 57349508
5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate
CID 22252192
[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate
CID 10071449
ethane;10H-phenothiazine
CID 90730014

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate (CID 11078594) is 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)Nc1ccccc1S2.
What is the InChIKey of 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate?
The InChIKey is DCMCUYLVWOKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-9(19)23-7-6-22-8-18-14-12(13(20)17-15(18)21)16-10-4-2-3-5-11(10)24-14/h2-5,16H,6-8H2,1H3,(H,17,20,21).
What are the key properties of 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate?
2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate has a molecular weight of 349.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-5H-pyrimido[4,5-b][1,4]benzothiazin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 11078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).