5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid

C11H13NO4S — CID 84635673

IUPAC5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc(C)c2c1NCC(C(=O)O)S2(=O)=O
InChIInChI=1S/C11H13NO4S/c1-6-3-4-7(2)10-9(6)12-5-8(11(13)14)17(10,15)16/h3-4,8,12H,5H2,1-2H3,(H,13,14)
InChIKeyKRPSJIPZACRQPS-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.96
Rot. Bonds1

About 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid

5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (PubChem CID 84635673) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
PubChem CID84635673
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESCc1ccc(C)c2c1NCC(C(=O)O)S2(=O)=O
InChIInChI=1S/C11H13NO4S/c1-6-3-4-7(2)10-9(6)12-5-8(11(13)14)17(10,15)16/h3-4,8,12H,5H2,1-2H3,(H,13,14)
InChIKeyKRPSJIPZACRQPS-UHFFFAOYSA-N
XLogP0.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (CID 84635673) is 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is Cc1ccc(C)c2c1NCC(C(=O)O)S2(=O)=O.
What is the InChIKey of 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The InChIKey is KRPSJIPZACRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-6-3-4-7(2)10-9(6)12-5-8(11(13)14)17(10,15)16/h3-4,8,12H,5H2,1-2H3,(H,13,14).
What are the key properties of 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84635673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).