3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol

C21H27NO3S — CID 68885105

IUPAC3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
SMILESCCOC(O)CCc1ccc(OCCN2CCSc3ccccc32)cc1
InChIInChI=1S/C21H27NO3S/c1-2-24-21(23)12-9-17-7-10-18(11-8-17)25-15-13-22-14-16-26-20-6-4-3-5-19(20)22/h3-8,10-11,21,23H,2,9,12-16H2,1H3
InChIKeyAMEXKJAGJUYLGF-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.97
Rot. Bonds9

About 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol

3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol (PubChem CID 68885105) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
PubChem CID68885105
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
SMILESCCOC(O)CCc1ccc(OCCN2CCSc3ccccc32)cc1
InChIInChI=1S/C21H27NO3S/c1-2-24-21(23)12-9-17-7-10-18(11-8-17)25-15-13-22-14-16-26-20-6-4-3-5-19(20)22/h3-8,10-11,21,23H,2,9,12-16H2,1H3
InChIKeyAMEXKJAGJUYLGF-UHFFFAOYSA-N
XLogP3.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol?
The IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol (CID 68885105) is 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol.
What is the SMILES notation for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol?
The canonical SMILES for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol is CCOC(O)CCc1ccc(OCCN2CCSc3ccccc32)cc1.
What is the InChIKey of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol?
The InChIKey is AMEXKJAGJUYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-2-24-21(23)12-9-17-7-10-18(11-8-17)25-15-13-22-14-16-26-20-6-4-3-5-19(20)22/h3-8,10-11,21,23H,2,9,12-16H2,1H3.
What are the key properties of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol?
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol has a molecular weight of 373.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol is sourced from PubChem (CID 68885105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).