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

C11H13NO2S — CID 84624387

IUPAC7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESCCc1ccc2c(c1)SCC(C(=O)O)N2
InChIInChI=1S/C11H13NO2S/c1-2-7-3-4-8-10(5-7)15-6-9(12-8)11(13)14/h3-5,9,12H,2,6H2,1H3,(H,13,14)
InChIKeyPMYXYWWHFUBATC-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.22
Rot. Bonds2

About 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid

7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 84624387) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
PubChem CID84624387
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESCCc1ccc2c(c1)SCC(C(=O)O)N2
InChIInChI=1S/C11H13NO2S/c1-2-7-3-4-8-10(5-7)15-6-9(12-8)11(13)14/h3-5,9,12H,2,6H2,1H3,(H,13,14)
InChIKeyPMYXYWWHFUBATC-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
CID 84634361
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
CID 112693420
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
2-(4-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54933770
1-(7-ethyl-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(methylamino)ethanone
CID 84639533
5-ethyl-2,3-dihydro-1,3-benzothiazole
CID 89109120
1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
CID 117203686
6-ethyl-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
CID 84630858
3-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)-2-methylpropanoic acid
CID 116998953
(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002015
6-ethyl-3,4-dihydro-2H-thiochromen-3-amine
CID 82401614
(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 97296326

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 84624387) is 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is CCc1ccc2c(c1)SCC(C(=O)O)N2.
What is the InChIKey of 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is PMYXYWWHFUBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-7-3-4-8-10(5-7)15-6-9(12-8)11(13)14/h3-5,9,12H,2,6H2,1H3,(H,13,14).
What are the key properties of 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 84624387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).