4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid

C26H23NO9S — CID 10229993

IUPAC4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid
SMILESCOc1cc(CN2C(C(=O)O)=C(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc(OC)c1OC
InChIInChI=1S/C26H23NO9S/c1-32-20-10-15(11-21(33-2)25(20)34-3)13-27-24(26(28)29)23(16-8-9-18-19(12-16)36-14-35-18)17-6-4-5-7-22(17)37(27,30)31/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyXOIUYNRUCDUNBA-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.49
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid (PubChem CID 10229993) has the molecular formula C26H23NO9S and a molecular weight of 525.54 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid
PubChem CID10229993
Molecular FormulaC26H23NO9S
Molecular Weight525.54 g/mol
Exact Mass525.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid
SMILESCOc1cc(CN2C(C(=O)O)=C(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc(OC)c1OC
InChIInChI=1S/C26H23NO9S/c1-32-20-10-15(11-21(33-2)25(20)34-3)13-27-24(26(28)29)23(16-8-9-18-19(12-16)36-14-35-18)17-6-4-5-7-22(17)37(27,30)31/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyXOIUYNRUCDUNBA-UHFFFAOYSA-N
XLogP3.49
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid (CID 10229993) is 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid is COc1cc(CN2C(C(=O)O)=C(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid?
The InChIKey is XOIUYNRUCDUNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO9S/c1-32-20-10-15(11-21(33-2)25(20)34-3)13-27-24(26(28)29)23(16-8-9-18-19(12-16)36-14-35-18)17-6-4-5-7-22(17)37(27,30)31/h4-12H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1λ6,2-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 10229993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).