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

C22H27NO3S — CID 21036293

IUPAC4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(C)=O
InChIInChI=1S/C22H27NO3S/c1-3-25-21(17(2)24)16-18-8-10-19(11-9-18)26-14-12-23-13-15-27-22-7-5-4-6-20(22)23/h4-11,21H,3,12-16H2,1-2H3
InChIKeyBAMWPWJJSUNQKO-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.21
Rot. Bonds9

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

4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one (PubChem CID 21036293) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
PubChem CID21036293
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(C)=O
InChIInChI=1S/C22H27NO3S/c1-3-25-21(17(2)24)16-18-8-10-19(11-9-18)26-14-12-23-13-15-27-22-7-5-4-6-20(22)23/h4-11,21H,3,12-16H2,1-2H3
InChIKeyBAMWPWJJSUNQKO-UHFFFAOYSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921
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
N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
CID 20671856
ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
CID 139935806
2-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanamide
CID 139909373
(2R)-3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123587
3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123642
[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
CID 70038415
5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22118748
ethyl 2-ethoxy-3-[4-[2-(3-oxo-2,4-dihydroquinolin-1-yl)ethoxy]phenyl]propanoate
CID 10223338
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one?
The IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one (CID 21036293) is 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one.
What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one?
The canonical SMILES for 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one is CCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(C)=O.
What is the InChIKey of 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one?
The InChIKey is BAMWPWJJSUNQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-25-21(17(2)24)16-18-8-10-19(11-9-18)26-14-12-23-13-15-27-22-7-5-4-6-20(22)23/h4-11,21H,3,12-16H2,1-2H3.
What are the key properties of 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one?
4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one has a molecular weight of 385.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one is sourced from PubChem (CID 21036293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).