7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one

C14H15NO3S — CID 84615776

IUPAC7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
SMILESC=CCN1C(=O)C(C)S(=O)c2cc(C(C)=O)ccc21
InChIInChI=1S/C14H15NO3S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)19(18)10(3)14(15)17/h4-6,8,10H,1,7H2,2-3H3
InChIKeyBSSVFLXXSLJAFG-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.92
Rot. Bonds3

About 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one

7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one (PubChem CID 84615776) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
PubChem CID84615776
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
SMILESC=CCN1C(=O)C(C)S(=O)c2cc(C(C)=O)ccc21
InChIInChI=1S/C14H15NO3S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)19(18)10(3)14(15)17/h4-6,8,10H,1,7H2,2-3H3
InChIKeyBSSVFLXXSLJAFG-UHFFFAOYSA-N
XLogP1.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 84615397
6-acetyl-2-ethyl-1-oxo-4-propyl-1λ4,4-benzothiazin-3-one
CID 84615868
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
CID 84615176
7-acetyl-4-cyclopentyl-1-oxo-1λ4,4-benzothiazin-3-one
CID 84615814
1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
CID 84615205
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde
CID 84616022
7-bromo-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one
CID 84615755
6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
CID 84615918
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The IUPAC name of 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one (CID 84615776) is 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one.
What is the SMILES notation for 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The canonical SMILES for 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one is C=CCN1C(=O)C(C)S(=O)c2cc(C(C)=O)ccc21.
What is the InChIKey of 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
The InChIKey is BSSVFLXXSLJAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-7-15-12-6-5-11(9(2)16)8-13(12)19(18)10(3)14(15)17/h4-6,8,10H,1,7H2,2-3H3.
What are the key properties of 7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one?
7-acetyl-2-methyl-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one has a molecular weight of 277.35 g/mol, XLogP of 1.92, 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-1-oxo-4-prop-2-enyl-1λ4,4-benzothiazin-3-one is sourced from PubChem (CID 84615776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).