1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C18H15N3O3S — CID 506484

IUPAC1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccccc1S2
InChIInChI=1S/C18H15N3O3S/c22-16-15-17(25-14-9-5-4-8-13(14)19-15)21(18(23)20-16)11-24-10-12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,20,22,23)
InChIKeyZYDMFBBCXDIVKD-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.92
Rot. Bonds4

About 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 506484) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID506484
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccccc1S2
InChIInChI=1S/C18H15N3O3S/c22-16-15-17(25-14-9-5-4-8-13(14)19-15)21(18(23)20-16)11-24-10-12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,20,22,23)
InChIKeyZYDMFBBCXDIVKD-UHFFFAOYSA-N
XLogP2.92
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 506484) is 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is O=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccccc1S2.
What is the InChIKey of 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is ZYDMFBBCXDIVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-16-15-17(25-14-9-5-4-8-13(14)19-15)21(18(23)20-16)11-24-10-12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,20,22,23).
What are the key properties of 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 353.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 506484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).