4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid

C23H17NO6S — CID 12044977

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid
SMILESCc1ccccc1N1C(C(=O)O)=C(c2ccc3c(c2)OCO3)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H17NO6S/c1-14-6-2-4-8-17(14)24-22(23(25)26)21(15-10-11-18-19(12-15)30-13-29-18)16-7-3-5-9-20(16)31(24,27)28/h2-12H,13H2,1H3,(H,25,26)
InChIKeyWKKFRHUQOFSFFV-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.78
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid (PubChem CID 12044977) has the molecular formula C23H17NO6S and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid
PubChem CID12044977
Molecular FormulaC23H17NO6S
Molecular Weight435.46 g/mol
Exact Mass435.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid
SMILESCc1ccccc1N1C(C(=O)O)=C(c2ccc3c(c2)OCO3)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H17NO6S/c1-14-6-2-4-8-17(14)24-22(23(25)26)21(15-10-11-18-19(12-15)30-13-29-18)16-7-3-5-9-20(16)31(24,27)28/h2-12H,13H2,1H3,(H,25,26)
InChIKeyWKKFRHUQOFSFFV-UHFFFAOYSA-N
XLogP3.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-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 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid (CID 12044977) is 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid is Cc1ccccc1N1C(C(=O)O)=C(c2ccc3c(c2)OCO3)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid?
The InChIKey is WKKFRHUQOFSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6S/c1-14-6-2-4-8-17(14)24-22(23(25)26)21(15-10-11-18-19(12-15)30-13-29-18)16-7-3-5-9-20(16)31(24,27)28/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2-methylphenyl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 12044977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).