6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one

C18H17NO2S — CID 46944078

IUPAC6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)S2
InChIInChI=1S/C18H17NO2S/c1-12(20)15-8-9-17-16(10-15)19(18(21)13(2)22-17)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3
InChIKeyUJQVQZWUIIFCLK-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.92
Rot. Bonds3

About 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one

6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one (PubChem CID 46944078) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one
PubChem CID46944078
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)S2
InChIInChI=1S/C18H17NO2S/c1-12(20)15-8-9-17-16(10-15)19(18(21)13(2)22-17)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3
InChIKeyUJQVQZWUIIFCLK-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one (CID 46944078) is 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one is CC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)S2.
What is the InChIKey of 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one?
The InChIKey is UJQVQZWUIIFCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12(20)15-8-9-17-16(10-15)19(18(21)13(2)22-17)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3.
What are the key properties of 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one?
6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one has a molecular weight of 311.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-benzyl-2-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 46944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).