3-methyl-4H-1,4-benzothiazine-2-carboxylic acid

C10H9NO2S — CID 4738066

IUPAC3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
SMILESCC1=C(C(=O)O)Sc2ccccc2N1
InChIInChI=1S/C10H9NO2S/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6/h2-5,11H,1H3,(H,12,13)
InChIKeyQBOAXNTVRRLPPN-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.52
Rot. Bonds1

About 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid

3-methyl-4H-1,4-benzothiazine-2-carboxylic acid (PubChem CID 4738066) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
PubChem CID4738066
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
SMILESCC1=C(C(=O)O)Sc2ccccc2N1
InChIInChI=1S/C10H9NO2S/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6/h2-5,11H,1H3,(H,12,13)
InChIKeyQBOAXNTVRRLPPN-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid (CID 4738066) is 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid is CC1=C(C(=O)O)Sc2ccccc2N1.
What is the InChIKey of 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is QBOAXNTVRRLPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6/h2-5,11H,1H3,(H,12,13).
What are the key properties of 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid?
3-methyl-4H-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 4738066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).