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

C29H32N2O6S — CID 14098985

IUPAC2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C29H32N2O6S/c1-30(13-6-15-34-21-10-12-25-26(18-21)37-19-36-25)14-16-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3
InChIKeyPDKJXPGHMTUDHI-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.01
Rot. Bonds11

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

2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 14098985) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID14098985
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C29H32N2O6S/c1-30(13-6-15-34-21-10-12-25-26(18-21)37-19-36-25)14-16-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3
InChIKeyPDKJXPGHMTUDHI-UHFFFAOYSA-N
XLogP5.01
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 14098985) is 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is PDKJXPGHMTUDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-30(13-6-15-34-21-10-12-25-26(18-21)37-19-36-25)14-16-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3.
What are the key properties of 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 536.65 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]ethoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 14098985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).