2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid

C25H17NO10S2 — CID 19978028

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid
SMILESO=C(O)C1=C(Sc2ccc3c(c2)OCO3)c2cc3c(cc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C25H17NO10S2/c27-25(28)23-24(37-14-2-4-17-19(6-14)34-11-32-17)15-7-20-21(36-12-35-20)8-22(15)38(29,30)26(23)9-13-1-3-16-18(5-13)33-10-31-16/h1-8H,9-12H2,(H,27,28)
InChIKeyGREVWEOYSGTZFX-UHFFFAOYSA-N
MW555.54 g/mol
LogP3.62
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid

2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid (PubChem CID 19978028) has the molecular formula C25H17NO10S2 and a molecular weight of 555.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid
PubChem CID19978028
Molecular FormulaC25H17NO10S2
Molecular Weight555.54 g/mol
Exact Mass555.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid
SMILESO=C(O)C1=C(Sc2ccc3c(c2)OCO3)c2cc3c(cc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C25H17NO10S2/c27-25(28)23-24(37-14-2-4-17-19(6-14)34-11-32-17)15-7-20-21(36-12-35-20)8-22(15)38(29,30)26(23)9-13-1-3-16-18(5-13)33-10-31-16/h1-8H,9-12H2,(H,27,28)
InChIKeyGREVWEOYSGTZFX-UHFFFAOYSA-N
XLogP3.62
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]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 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid (CID 19978028) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid is O=C(O)C1=C(Sc2ccc3c(c2)OCO3)c2cc3c(cc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2)OCO3.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid?
The InChIKey is GREVWEOYSGTZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO10S2/c27-25(28)23-24(37-14-2-4-17-19(6-14)34-11-32-17)15-7-20-21(36-12-35-20)8-22(15)38(29,30)26(23)9-13-1-3-16-18(5-13)33-10-31-16/h1-8H,9-12H2,(H,27,28).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid?
2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid has a molecular weight of 555.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid is sourced from PubChem (CID 19978028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).