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

C9H8ClNO4S — CID 84638715

IUPAC5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESO=C(O)C1CNc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C9H8ClNO4S/c10-5-2-1-3-6-8(5)11-4-7(9(12)13)16(6,14)15/h1-3,7,11H,4H2,(H,12,13)
InChIKeyTWZBOILBJJGRPB-UHFFFAOYSA-N
MW261.69 g/mol
LogP0.99
Rot. Bonds1

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

5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (PubChem CID 84638715) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
PubChem CID84638715
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESO=C(O)C1CNc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C9H8ClNO4S/c10-5-2-1-3-6-8(5)11-4-7(9(12)13)16(6,14)15/h1-3,7,11H,4H2,(H,12,13)
InChIKeyTWZBOILBJJGRPB-UHFFFAOYSA-N
XLogP0.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (CID 84638715) is 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is O=C(O)C1CNc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The InChIKey is TWZBOILBJJGRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-5-2-1-3-6-8(5)11-4-7(9(12)13)16(6,14)15/h1-3,7,11H,4H2,(H,12,13).
What are the key properties of 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid has a molecular weight of 261.69 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84638715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).