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

C19H16NO5S- — CID 7024536

IUPAC2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCc1cc(C(=O)Cc2nc3ccccc3s2)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)/p-1
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-M
MW370.41 g/mol
LogP2.12
Rot. Bonds7

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

2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate (PubChem CID 7024536) has the molecular formula C19H16NO5S- and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
PubChem CID7024536
Molecular FormulaC19H16NO5S-
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCc1cc(C(=O)Cc2nc3ccccc3s2)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)/p-1
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-M
XLogP2.12
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 115580215
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate (CID 7024536) is 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate is CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
The InChIKey is CQKCFHDCGITRJJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate?
2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate has a molecular weight of 370.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetate is sourced from PubChem (CID 7024536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).