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

C17H15NO2S — CID 60604347

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-12-6-8-13(9-7-12)10-17(19)20-11-16-18-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3
InChIKeyQAXQWTRTMYGZKI-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.89
Rot. Bonds4

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

1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate (PubChem CID 60604347) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
PubChem CID60604347
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-12-6-8-13(9-7-12)10-17(19)20-11-16-18-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3
InChIKeyQAXQWTRTMYGZKI-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
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 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709452
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate (CID 60604347) is 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate?
The InChIKey is QAXQWTRTMYGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12-6-8-13(9-7-12)10-17(19)20-11-16-18-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate has a molecular weight of 297.38 g/mol, XLogP of 3.89, 4 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-methylphenyl)acetate is sourced from PubChem (CID 60604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).