4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C11H13NO2S — CID 13428502

IUPAC4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCCN1CC(C(=O)O)Sc2ccccc21
InChIInChI=1S/C11H13NO2S/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyVELJCRCYVWCEQE-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.07
Rot. Bonds2

About 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 13428502) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID13428502
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCCN1CC(C(=O)O)Sc2ccccc21
InChIInChI=1S/C11H13NO2S/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyVELJCRCYVWCEQE-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 13428502) is 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CCN1CC(C(=O)O)Sc2ccccc21.
What is the InChIKey of 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is VELJCRCYVWCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,2,7H2,1H3,(H,13,14).
What are the key properties of 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 13428502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).