4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid

C23H17NO6S — CID 10160113

IUPAC4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17NO6S/c25-23(26)22-21(16-10-11-18-19(12-16)30-14-29-18)17-8-4-5-9-20(17)31(27,28)24(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26)
InChIKeyQZWUFSUULDWSJE-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.46
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid (PubChem CID 10160113) 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-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
PubChem CID10160113
Molecular FormulaC23H17NO6S
Molecular Weight435.46 g/mol
Exact Mass435.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17NO6S/c25-23(26)22-21(16-10-11-18-19(12-16)30-14-29-18)17-8-4-5-9-20(17)31(27,28)24(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26)
InChIKeyQZWUFSUULDWSJE-UHFFFAOYSA-N
XLogP3.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-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-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid (CID 10160113) is 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid is O=C(O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The InChIKey is QZWUFSUULDWSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6S/c25-23(26)22-21(16-10-11-18-19(12-16)30-14-29-18)17-8-4-5-9-20(17)31(27,28)24(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 3.46, 4 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-benzyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 10160113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).