(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C27H28N2O6S — CID 101013501

IUPAC(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)[C@H](c2cc(O)ccc2OCCCNCCOc2ccc3c(c2)OCO3)Sc2ccccc21
InChIInChI=1S/C27H28N2O6S/c1-29-21-5-2-3-6-25(21)36-26(27(29)31)20-15-18(30)7-9-22(20)33-13-4-11-28-12-14-32-19-8-10-23-24(16-19)35-17-34-23/h2-3,5-10,15-16,26,28,30H,4,11-14,17H2,1H3/t26-/m0/s1
InChIKeyRBRMYUMZHRAJAT-SANMLTNESA-N
MW508.60 g/mol
LogP4.37
Rot. Bonds10

About (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one

(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 101013501) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID101013501
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)[C@H](c2cc(O)ccc2OCCCNCCOc2ccc3c(c2)OCO3)Sc2ccccc21
InChIInChI=1S/C27H28N2O6S/c1-29-21-5-2-3-6-25(21)36-26(27(29)31)20-15-18(30)7-9-22(20)33-13-4-11-28-12-14-32-19-8-10-23-24(16-19)35-17-34-23/h2-3,5-10,15-16,26,28,30H,4,11-14,17H2,1H3/t26-/m0/s1
InChIKeyRBRMYUMZHRAJAT-SANMLTNESA-N
XLogP4.37
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
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 (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 101013501) is (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)[C@H](c2cc(O)ccc2OCCCNCCOc2ccc3c(c2)OCO3)Sc2ccccc21.
What is the InChIKey of (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is RBRMYUMZHRAJAT-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-29-21-5-2-3-6-25(21)36-26(27(29)31)20-15-18(30)7-9-22(20)33-13-4-11-28-12-14-32-19-8-10-23-24(16-19)35-17-34-23/h2-3,5-10,15-16,26,28,30H,4,11-14,17H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 508.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 101013501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).