1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C14H15N3O3S — CID 506482

IUPAC1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCCOCn1c2c(c(=O)[nH]c1=O)Nc1ccc(C)cc1S2
InChIInChI=1S/C14H15N3O3S/c1-3-20-7-17-13-11(12(18)16-14(17)19)15-9-5-4-8(2)6-10(9)21-13/h4-6,15H,3,7H2,1-2H3,(H,16,18,19)
InChIKeyXDMYLUIIZRZXPZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.05
Rot. Bonds3

About 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 506482) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID506482
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCCOCn1c2c(c(=O)[nH]c1=O)Nc1ccc(C)cc1S2
InChIInChI=1S/C14H15N3O3S/c1-3-20-7-17-13-11(12(18)16-14(17)19)15-9-5-4-8(2)6-10(9)21-13/h4-6,15H,3,7H2,1-2H3,(H,16,18,19)
InChIKeyXDMYLUIIZRZXPZ-UHFFFAOYSA-N
XLogP2.05
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 506482) is 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is CCOCn1c2c(c(=O)[nH]c1=O)Nc1ccc(C)cc1S2.
What is the InChIKey of 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is XDMYLUIIZRZXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-20-7-17-13-11(12(18)16-14(17)19)15-9-5-4-8(2)6-10(9)21-13/h4-6,15H,3,7H2,1-2H3,(H,16,18,19).
What are the key properties of 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 305.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-8-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 506482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).