methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate

C27H25NO9S — CID 70058022

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H25NO9S/c1-32-21-12-17(13-22(33-2)26(21)34-3)24-18-7-5-6-8-23(18)38(30,31)28(25(24)27(29)35-4)14-16-9-10-19-20(11-16)37-15-36-19/h5-13H,14-15H2,1-4H3
InChIKeyLVHWPUSLBJRWOT-UHFFFAOYSA-N
MW539.56 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate

methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 70058022) has the molecular formula C27H25NO9S and a molecular weight of 539.56 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
PubChem CID70058022
Molecular FormulaC27H25NO9S
Molecular Weight539.56 g/mol
Exact Mass539.13
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H25NO9S/c1-32-21-12-17(13-22(33-2)26(21)34-3)24-18-7-5-6-8-23(18)38(30,31)28(25(24)27(29)35-4)14-16-9-10-19-20(11-16)37-15-36-19/h5-13H,14-15H2,1-4H3
InChIKeyLVHWPUSLBJRWOT-UHFFFAOYSA-N
XLogP3.58
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate (CID 70058022) is methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is LVHWPUSLBJRWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO9S/c1-32-21-12-17(13-22(33-2)26(21)34-3)24-18-7-5-6-8-23(18)38(30,31)28(25(24)27(29)35-4)14-16-9-10-19-20(11-16)37-15-36-19/h5-13H,14-15H2,1-4H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 539.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 70058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).