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

C12H15NO2S — CID 84628866

IUPAC3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)C(C)N2C
InChIInChI=1S/C12H15NO2S/c1-7-4-5-9-10(6-7)16-11(12(14)15)8(2)13(9)3/h4-6,8,11H,1-3H3,(H,14,15)
InChIKeyACKZLRZURGUXTM-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.38
Rot. Bonds1

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

3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84628866) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84628866
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)C(C)N2C
InChIInChI=1S/C12H15NO2S/c1-7-4-5-9-10(6-7)16-11(12(14)15)8(2)13(9)3/h4-6,8,11H,1-3H3,(H,14,15)
InChIKeyACKZLRZURGUXTM-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84628866) is 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is Cc1ccc2c(c1)SC(C(=O)O)C(C)N2C.
What is the InChIKey of 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is ACKZLRZURGUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-7-4-5-9-10(6-7)16-11(12(14)15)8(2)13(9)3/h4-6,8,11H,1-3H3,(H,14,15).
What are the key properties of 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).