3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C13H17NO2S — CID 84634383

IUPAC3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)SC(C(=O)O)C(C)N2C
InChIInChI=1S/C13H17NO2S/c1-7-5-8(2)11-10(6-7)17-12(13(15)16)9(3)14(11)4/h5-6,9,12H,1-4H3,(H,15,16)
InChIKeyGSDAQJXMVRWQNQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.69
Rot. Bonds1

About 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84634383) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84634383
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)SC(C(=O)O)C(C)N2C
InChIInChI=1S/C13H17NO2S/c1-7-5-8(2)11-10(6-7)17-12(13(15)16)9(3)14(11)4/h5-6,9,12H,1-4H3,(H,15,16)
InChIKeyGSDAQJXMVRWQNQ-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84636872
5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84634823
(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 95001999
3-methyl-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117013202
CID 162469513
CID 162469513
(3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanol
CID 84641352
2-amino-1-(3,5,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84633871
2,4,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 20749003
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84639503
2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]cyclopropane-1-carboxylic acid
CID 82366580
(2R,6S)-1,2,6-trimethyl-4-(2,4,6-trimethylphenyl)piperazine
CID 170657864
2-(2-fluoro-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 106882833

Frequently Asked Questions

What is the IUPAC name of 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84634383) is 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is Cc1cc(C)c2c(c1)SC(C(=O)O)C(C)N2C.
What is the InChIKey of 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is GSDAQJXMVRWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-7-5-8(2)11-10(6-7)17-12(13(15)16)9(3)14(11)4/h5-6,9,12H,1-4H3,(H,15,16).
What are the key properties of 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84634383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).