1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate

C22H17NO2S — CID 7703664

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C22H17NO2S/c24-22(25-15-21-23-19-8-4-5-9-20(19)26-21)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyVUOJZNUHTLNRSR-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.25
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate (PubChem CID 7703664) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
PubChem CID7703664
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C22H17NO2S/c24-22(25-15-21-23-19-8-4-5-9-20(19)26-21)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyVUOJZNUHTLNRSR-UHFFFAOYSA-N
XLogP5.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate (CID 7703664) is 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate is O=C(Cc1ccc(-c2ccccc2)cc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate?
The InChIKey is VUOJZNUHTLNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c24-22(25-15-21-23-19-8-4-5-9-20(19)26-21)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate has a molecular weight of 359.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7703664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).