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

C11H13NO2S — CID 115096230

IUPAC3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
SMILESCC1(C)CSc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C11H13NO2S/c1-11(2)6-15-9-5-7(10(13)14)3-4-8(9)12-11/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyXIAYQRRXHDLUED-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.68
Rot. Bonds1

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

3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid (PubChem CID 115096230) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
PubChem CID115096230
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
SMILESCC1(C)CSc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C11H13NO2S/c1-11(2)6-15-9-5-7(10(13)14)3-4-8(9)12-11/h3-5,12H,6H2,1-2H3,(H,13,14)
InChIKeyXIAYQRRXHDLUED-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.68
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
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
4-acetyl-2,2-dimethyl-1,3-dihydroquinoxaline-6-carboxylic acid
CID 84633101
1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid
CID 134100656
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
2,2-dimethyl-1,3-dihydroindole-5-carboxamide
CID 174931902
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
8,9-dichloro-10H-phenothiazine-3-carboxylic acid
CID 10018387
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
CID 59089463

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid (CID 115096230) is 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid is CC1(C)CSc2cc(C(=O)O)ccc2N1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid?
The InChIKey is XIAYQRRXHDLUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-11(2)6-15-9-5-7(10(13)14)3-4-8(9)12-11/h3-5,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid?
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 115096230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).