7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one

C14H17NO2S — CID 84615205

IUPAC7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)Sc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H17NO2S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)18-10(3)14(15)17/h5-6,8,10H,4,7H2,1-3H3
InChIKeyBQJMZGMBPPISJE-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.13
Rot. Bonds3

About 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one

7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one (PubChem CID 84615205) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
PubChem CID84615205
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)Sc2cc(C(C)=O)ccc21
InChIInChI=1S/C14H17NO2S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)18-10(3)14(15)17/h5-6,8,10H,4,7H2,1-3H3
InChIKeyBQJMZGMBPPISJE-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one (CID 84615205) is 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one is CCCN1C(=O)C(C)Sc2cc(C(C)=O)ccc21.
What is the InChIKey of 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one?
The InChIKey is BQJMZGMBPPISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)18-10(3)14(15)17/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one?
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one has a molecular weight of 263.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).