2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one

C15H17NO2S — CID 84615397

IUPAC2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
SMILESC=CCN1C(=O)C(C)Sc2cc(C(=O)CC)ccc21
InChIInChI=1S/C15H17NO2S/c1-4-8-16-12-7-6-11(13(17)5-2)9-14(12)19-10(3)15(16)18/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyGDGNQGNBORYVJH-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.29
Rot. Bonds4

About 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one

2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one (PubChem CID 84615397) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
PubChem CID84615397
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
SMILESC=CCN1C(=O)C(C)Sc2cc(C(=O)CC)ccc21
InChIInChI=1S/C15H17NO2S/c1-4-8-16-12-7-6-11(13(17)5-2)9-14(12)19-10(3)15(16)18/h4,6-7,9-10H,1,5,8H2,2-3H3
InChIKeyGDGNQGNBORYVJH-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one (CID 84615397) is 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one is C=CCN1C(=O)C(C)Sc2cc(C(=O)CC)ccc21.
What is the InChIKey of 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one?
The InChIKey is GDGNQGNBORYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-4-8-16-12-7-6-11(13(17)5-2)9-14(12)19-10(3)15(16)18/h4,6-7,9-10H,1,5,8H2,2-3H3.
What are the key properties of 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one?
2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one has a molecular weight of 275.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).