1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate

C21H16N2O4S — CID 30805452

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
SMILESO=C(COc1ccc(Oc2ccccn2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C21H16N2O4S/c24-21(26-13-20-23-17-5-1-2-6-18(17)28-20)14-25-15-8-10-16(11-9-15)27-19-7-3-4-12-22-19/h1-12H,13-14H2
InChIKeyMFDQGUAJQIWQOE-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.61
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate

1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate (PubChem CID 30805452) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
PubChem CID30805452
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
SMILESO=C(COc1ccc(Oc2ccccn2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C21H16N2O4S/c24-21(26-13-20-23-17-5-1-2-6-18(17)28-20)14-25-15-8-10-16(11-9-15)27-19-7-3-4-12-22-19/h1-12H,13-14H2
InChIKeyMFDQGUAJQIWQOE-UHFFFAOYSA-N
XLogP4.61
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
CID 7854998
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 78822419
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
(4-methylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805310
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate (CID 30805452) is 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate is O=C(COc1ccc(Oc2ccccn2)cc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate?
The InChIKey is MFDQGUAJQIWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-21(26-13-20-23-17-5-1-2-6-18(17)28-20)14-25-15-8-10-16(11-9-15)27-19-7-3-4-12-22-19/h1-12H,13-14H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate?
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate has a molecular weight of 392.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate is sourced from PubChem (CID 30805452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).