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

C21H25NO4S — CID 70038415

IUPAC[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
SMILESCCOC(C)C(=O)Oc1ccccc1OCCN1CCSc2ccccc21
InChIInChI=1S/C21H25NO4S/c1-3-24-16(2)21(23)26-19-10-6-5-9-18(19)25-14-12-22-13-15-27-20-11-7-4-8-17(20)22/h4-11,16H,3,12-15H2,1-2H3
InChIKeyCGROOTVCPFISIT-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.01
Rot. Bonds8

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

[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate (PubChem CID 70038415) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
PubChem CID70038415
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
SMILESCCOC(C)C(=O)Oc1ccccc1OCCN1CCSc2ccccc21
InChIInChI=1S/C21H25NO4S/c1-3-24-16(2)21(23)26-19-10-6-5-9-18(19)25-14-12-22-13-15-27-20-11-7-4-8-17(20)22/h4-11,16H,3,12-15H2,1-2H3
InChIKeyCGROOTVCPFISIT-UHFFFAOYSA-N
XLogP4.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate (CID 70038415) is [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate is CCOC(C)C(=O)Oc1ccccc1OCCN1CCSc2ccccc21.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate?
The InChIKey is CGROOTVCPFISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-24-16(2)21(23)26-19-10-6-5-9-18(19)25-14-12-22-13-15-27-20-11-7-4-8-17(20)22/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate?
[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate has a molecular weight of 387.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate is sourced from PubChem (CID 70038415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).