[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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Related Compounds

(2-Methoxyphenyl) 3-phenothiazin-10-ylpropanoate
CID 2404962
1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-2-methyl-4-phenyl-, ethanedioate (1:1)
CID 212763
N-(2-(methylthio)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 2957504
N-o-(ethylthio)phenyl-(S)-2,3-dihydro-1,4-benzodioxin-2-carboxamide
CID 7463994
N-[2-(ethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 16451476
Ethyl 2-(10-heptylphenothiazin-2-yl)oxyacetate
CID 177650858
Ethyl 2-(10-pentylphenothiazin-2-yl)oxyacetate
CID 177651922
1-(2,3-Dihydro-1,4-benzothiazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 25639402
2-Oxo-2-phenothiazin-10-ylethyl 2-phenoxyacetate
CID 2056602
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791344
(2-Oxo-2-phenothiazin-10-ylethyl) 2-(4-fluorophenoxy)acetate
CID 7791754
(2-Oxo-2-phenothiazin-10-ylethyl) 2-(2-fluorophenoxy)acetate
CID 7842440

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).