1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C18H15N3O2S — CID 15225228

IUPAC1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)Sc1ccccc1N2
InChIInChI=1S/C18H15N3O2S/c1-20-16(22)15-17(24-14-10-6-5-9-13(14)19-15)21(18(20)23)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3
InChIKeySHVDIDAEHVXMMZ-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.80
Rot. Bonds2

About 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 15225228) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID15225228
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCn1c(=O)c2c(n(Cc3ccccc3)c1=O)Sc1ccccc1N2
InChIInChI=1S/C18H15N3O2S/c1-20-16(22)15-17(24-14-10-6-5-9-13(14)19-15)21(18(20)23)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3
InChIKeySHVDIDAEHVXMMZ-UHFFFAOYSA-N
XLogP2.80
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 15225228) is 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)Sc1ccccc1N2.
What is the InChIKey of 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is SHVDIDAEHVXMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-20-16(22)15-17(24-14-10-6-5-9-13(14)19-15)21(18(20)23)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3.
What are the key properties of 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 337.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 15225228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).