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

C9H9NO2S — CID 11389961

IUPAC3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCCN2
InChIInChI=1S/C9H9NO2S/c11-9(12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeySQBFMDTYGSMTHZ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.90
Rot. Bonds1

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

3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid (PubChem CID 11389961) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
PubChem CID11389961
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCCN2
InChIInChI=1S/C9H9NO2S/c11-9(12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12)
InChIKeySQBFMDTYGSMTHZ-UHFFFAOYSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
CID 116998950
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
CID 116998957
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
CID 59089463
3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
CID 169006023
5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid
CID 143165047
2-amino-2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)ethanol
CID 116998988
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid (CID 11389961) is 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid is O=C(O)c1ccc2c(c1)SCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid?
The InChIKey is SQBFMDTYGSMTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-9(12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid?
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid has a molecular weight of 195.24 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 11389961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).