2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid

C10H11NO2S — CID 115096444

IUPAC2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
SMILESCC1CNc2cccc(C(=O)O)c2S1
InChIInChI=1S/C10H11NO2S/c1-6-5-11-8-4-2-3-7(10(12)13)9(8)14-6/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyHFHPECUMLDERDK-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.29
Rot. Bonds1

About 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid

2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid (PubChem CID 115096444) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
PubChem CID115096444
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
SMILESCC1CNc2cccc(C(=O)O)c2S1
InChIInChI=1S/C10H11NO2S/c1-6-5-11-8-4-2-3-7(10(12)13)9(8)14-6/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyHFHPECUMLDERDK-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
(3R)-3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 125041401
3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117204169
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 113332352
(2S,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551920
(2R,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551926
(2R,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551922
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
CID 83822997
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
CID 45480245
2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid
CID 54042066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid?
The IUPAC name of 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid (CID 115096444) is 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid.
What is the SMILES notation for 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid?
The canonical SMILES for 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid is CC1CNc2cccc(C(=O)O)c2S1.
What is the InChIKey of 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid?
The InChIKey is HFHPECUMLDERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6-5-11-8-4-2-3-7(10(12)13)9(8)14-6/h2-4,6,11H,5H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid?
2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid has a molecular weight of 209.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid is sourced from PubChem (CID 115096444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).