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

C22H27NO4S — CID 22593921

IUPACmethyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C22H27NO4S/c1-3-26-20(22(24)25-2)16-17-8-10-18(11-9-17)27-14-12-23-13-15-28-21-7-5-4-6-19(21)23/h4-11,20H,3,12-16H2,1-2H3
InChIKeyFHJUQGWOIOSEHW-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.80
Rot. Bonds9

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

methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 22593921) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID22593921
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C22H27NO4S/c1-3-26-20(22(24)25-2)16-17-8-10-18(11-9-17)27-14-12-23-13-15-28-21-7-5-4-6-19(21)23/h4-11,20H,3,12-16H2,1-2H3
InChIKeyFHJUQGWOIOSEHW-UHFFFAOYSA-N
XLogP3.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
CID 21036293
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
CID 70118087
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
CID 68885105
ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
CID 139935806
N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
CID 20671856
2-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanamide
CID 139909373
[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
CID 70038415
3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123642
(2R)-3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123587
ethyl 2-ethoxy-3-[4-[2-(3-oxo-2,4-dihydroquinolin-1-yl)ethoxy]phenyl]propanoate
CID 10223338
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22118748

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate (CID 22593921) is methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate is CCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)OC.
What is the InChIKey of methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is FHJUQGWOIOSEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-26-20(22(24)25-2)16-17-8-10-18(11-9-17)27-14-12-23-13-15-28-21-7-5-4-6-19(21)23/h4-11,20H,3,12-16H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate?
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 401.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 22593921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).