ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate

C19H19NO4S — CID 126198202

IUPACethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C19H19NO4S/c1-3-22-16-11-13(9-10-15(16)24-12-18(21)23-4-2)19-20-14-7-5-6-8-17(14)25-19/h5-11H,3-4,12H2,1-2H3
InChIKeyRKMPUZFEYZHBSG-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.30
Rot. Bonds7

About ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate

ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate (PubChem CID 126198202) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
PubChem CID126198202
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C19H19NO4S/c1-3-22-16-11-13(9-10-15(16)24-12-18(21)23-4-2)19-20-14-7-5-6-8-17(14)25-19/h5-11H,3-4,12H2,1-2H3
InChIKeyRKMPUZFEYZHBSG-UHFFFAOYSA-N
XLogP4.30
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2973514
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 90643025
ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate
CID 71606409
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate (CID 126198202) is ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OCC.
What is the InChIKey of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate?
The InChIKey is RKMPUZFEYZHBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-22-16-11-13(9-10-15(16)24-12-18(21)23-4-2)19-20-14-7-5-6-8-17(14)25-19/h5-11H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate?
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate has a molecular weight of 357.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126198202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).