2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid

C19H19NO4S — CID 71457600

IUPAC2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O
InChIInChI=1S/C19H19NO4S/c1-19(2,17(21)22)24-14-9-7-13(8-10-14)11-12-23-18-20-15-5-3-4-6-16(15)25-18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyPYUZZYPBVXARII-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.16
Rot. Bonds7

About 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71457600) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID71457600
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O
InChIInChI=1S/C19H19NO4S/c1-19(2,17(21)22)24-14-9-7-13(8-10-14)11-12-23-18-20-15-5-3-4-6-16(15)25-18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyPYUZZYPBVXARII-UHFFFAOYSA-N
XLogP4.16
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid (CID 71457600) is 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PYUZZYPBVXARII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-19(2,17(21)22)24-14-9-7-13(8-10-14)11-12-23-18-20-15-5-3-4-6-16(15)25-18/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 357.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-yloxy)ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71457600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).