1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate

C22H17NO3S — CID 8919415

IUPAC1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
SMILESO=C(COc1ccccc1-c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C22H17NO3S/c24-22(26-14-21-23-18-11-5-7-13-20(18)27-21)15-25-19-12-6-4-10-17(19)16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyDAOMLNFBFJKZEM-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.09
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate

1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate (PubChem CID 8919415) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
PubChem CID8919415
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
SMILESO=C(COc1ccccc1-c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C22H17NO3S/c24-22(26-14-21-23-18-11-5-7-13-20(18)27-21)15-25-19-12-6-4-10-17(19)16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyDAOMLNFBFJKZEM-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
CID 7854998
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805452
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577
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-(benzylsulfonylamino)acetate
CID 31706891
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-2-(2-phenylphenoxy)acetamide
CID 2447092
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate (CID 8919415) is 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate is O=C(COc1ccccc1-c1ccccc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate?
The InChIKey is DAOMLNFBFJKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-22(26-14-21-23-18-11-5-7-13-20(18)27-21)15-25-19-12-6-4-10-17(19)16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate?
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate has a molecular weight of 375.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate is sourced from PubChem (CID 8919415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).