2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C28H30N2O6S — CID 14098979

IUPAC2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C28H30N2O6S/c1-29(12-14-33-20-9-11-24-25(17-20)36-18-35-24)13-15-34-23-10-8-19(32-3)16-21(23)27-28(31)30(2)22-6-4-5-7-26(22)37-27/h4-11,16-17,27H,12-15,18H2,1-3H3
InChIKeyCMSOYMSCXAJKIV-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.62
Rot. Bonds10

About 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 14098979) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID14098979
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C28H30N2O6S/c1-29(12-14-33-20-9-11-24-25(17-20)36-18-35-24)13-15-34-23-10-8-19(32-3)16-21(23)27-28(31)30(2)22-6-4-5-7-26(22)37-27/h4-11,16-17,27H,12-15,18H2,1-3H3
InChIKeyCMSOYMSCXAJKIV-UHFFFAOYSA-N
XLogP4.62
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 14098979) is 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is CMSOYMSCXAJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-29(12-14-33-20-9-11-24-25(17-20)36-18-35-24)13-15-34-23-10-8-19(32-3)16-21(23)27-28(31)30(2)22-6-4-5-7-26(22)37-27/h4-11,16-17,27H,12-15,18H2,1-3H3.
What are the key properties of 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 522.62 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 14098979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).