prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate

C13H13NO4S — CID 68872574

IUPACprop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate
SMILESC=CCOC(=O)CC1=CS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C13H13NO4S/c1-2-7-18-13(15)8-10-9-19(16,17)12-6-4-3-5-11(12)14-10/h2-6,9,14H,1,7-8H2
InChIKeyDTVCAGZYFZJRBJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.85
Rot. Bonds4

About prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate

prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate (PubChem CID 68872574) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate
PubChem CID68872574
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameprop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate
SMILESC=CCOC(=O)CC1=CS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C13H13NO4S/c1-2-7-18-13(15)8-10-9-19(16,17)12-6-4-3-5-11(12)14-10/h2-6,9,14H,1,7-8H2
InChIKeyDTVCAGZYFZJRBJ-UHFFFAOYSA-N
XLogP1.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate?
The IUPAC name of prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate (CID 68872574) is prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate?
The canonical SMILES for prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate is C=CCOC(=O)CC1=CS(=O)(=O)c2ccccc2N1.
What is the InChIKey of prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate?
The InChIKey is DTVCAGZYFZJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-7-18-13(15)8-10-9-19(16,17)12-6-4-3-5-11(12)14-10/h2-6,9,14H,1,7-8H2.
What are the key properties of prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate?
prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate has a molecular weight of 279.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate is sourced from PubChem (CID 68872574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).