3-prop-2-enyl-1,3-benzothiazine-2,4-dione

C11H9NO2S — CID 3776809

IUPAC3-prop-2-enyl-1,3-benzothiazine-2,4-dione
SMILESC=CCn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C11H9NO2S/c1-2-7-12-10(13)8-5-3-4-6-9(8)15-11(12)14/h2-6H,1,7H2
InChIKeyMBXQYUSFKVEEDH-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.61
Rot. Bonds2

About 3-prop-2-enyl-1,3-benzothiazine-2,4-dione

3-prop-2-enyl-1,3-benzothiazine-2,4-dione (PubChem CID 3776809) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-prop-2-enyl-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-prop-2-enyl-1,3-benzothiazine-2,4-dione
PubChem CID3776809
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name3-prop-2-enyl-1,3-benzothiazine-2,4-dione
SMILESC=CCn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C11H9NO2S/c1-2-7-12-10(13)8-5-3-4-6-9(8)15-11(12)14/h2-6H,1,7H2
InChIKeyMBXQYUSFKVEEDH-UHFFFAOYSA-N
XLogP1.61
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-prop-2-enyl-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-prop-2-enyl-1,3-benzothiazine-2,4-dione (CID 3776809) is 3-prop-2-enyl-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-prop-2-enyl-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-prop-2-enyl-1,3-benzothiazine-2,4-dione is C=CCn1c(=O)sc2ccccc2c1=O.
What is the InChIKey of 3-prop-2-enyl-1,3-benzothiazine-2,4-dione?
The InChIKey is MBXQYUSFKVEEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-2-7-12-10(13)8-5-3-4-6-9(8)15-11(12)14/h2-6H,1,7H2.
What are the key properties of 3-prop-2-enyl-1,3-benzothiazine-2,4-dione?
3-prop-2-enyl-1,3-benzothiazine-2,4-dione has a molecular weight of 219.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 3776809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).