2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate

C19H17NO5S — CID 4918286

IUPAC2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCc1cc(C(=O)Cc2[nH+]c3ccccc3s2)c(O)cc1OCC(=O)[O-]
InChIInChI=1S/C19H17NO5S/c1-2-11-7-12(14(21)8-16(11)25-10-19(23)24)15(22)9-18-20-13-5-3-4-6-17(13)26-18/h3-8,21H,2,9-10H2,1H3,(H,23,24)
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.54
Rot. Bonds7

About 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate

2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate (PubChem CID 4918286) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
PubChem CID4918286
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCc1cc(C(=O)Cc2[nH+]c3ccccc3s2)c(O)cc1OCC(=O)[O-]
InChIInChI=1S/C19H17NO5S/c1-2-11-7-12(14(21)8-16(11)25-10-19(23)24)15(22)9-18-20-13-5-3-4-6-17(13)26-18/h3-8,21H,2,9-10H2,1H3,(H,23,24)
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-N
XLogP1.54
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
CID 7024536
ethyl 2-[4-(2-aminoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 67247191
ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 86044059
2-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid
CID 118401850
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylphenoxy)ethanone
CID 43220079
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
CID 90811092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate (CID 4918286) is 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate is CCc1cc(C(=O)Cc2[nH+]c3ccccc3s2)c(O)cc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The InChIKey is CQKCFHDCGITRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-11-7-12(14(21)8-16(11)25-10-19(23)24)15(22)9-18-20-13-5-3-4-6-17(13)26-18/h3-8,21H,2,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate has a molecular weight of 371.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-3-ium-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate is sourced from PubChem (CID 4918286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).