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

C19H17NO5S — CID 3274823

IUPAC2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid
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)
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.45
Rot. Bonds7

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

2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid (PubChem CID 3274823) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid
PubChem CID3274823
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid
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)
InChIKeyCQKCFHDCGITRJJ-UHFFFAOYSA-N
XLogP3.45
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid (CID 3274823) is 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid 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]acetic acid?
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-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid?
2-[4-[2-(1,3-benzothiazol-2-yl)acetyl]-2-ethyl-5-hydroxyphenoxy]acetic acid has a molecular weight of 371.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 3274823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).