[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate

C17H15NO2S — CID 135069738

IUPAC[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1-c1nc2cc(C)ccc2s1
InChIInChI=1S/C17H15NO2S/c1-10-7-8-15-13(9-10)18-17(21-15)16-11(2)5-4-6-14(16)20-12(3)19/h4-9H,1-3H3
InChIKeyCKMMERXPQQMWMU-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.51
Rot. Bonds2

About [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate

[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (PubChem CID 135069738) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
PubChem CID135069738
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1-c1nc2cc(C)ccc2s1
InChIInChI=1S/C17H15NO2S/c1-10-7-8-15-13(9-10)18-17(21-15)16-11(2)5-4-6-14(16)20-12(3)19/h4-9H,1-3H3
InChIKeyCKMMERXPQQMWMU-UHFFFAOYSA-N
XLogP4.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135066864
[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
CID 175153186
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
(7-methylnaphthalen-1-yl) acetate
CID 14143437
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
4,5-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305024
(6-methylnaphthalen-1-yl) acetate
CID 14143439
4-methyl-5-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305023
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
6-chloro-2-(2-methoxy-6-methylphenyl)-1,3-benzothiazole
CID 134862335
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
(6-methylphenazin-1-yl) acetate
CID 610919

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The IUPAC name of [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (CID 135069738) is [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The canonical SMILES for [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(C)c1-c1nc2cc(C)ccc2s1.
What is the InChIKey of [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The InChIKey is CKMMERXPQQMWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-10-7-8-15-13(9-10)18-17(21-15)16-11(2)5-4-6-14(16)20-12(3)19/h4-9H,1-3H3.
What are the key properties of [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate has a molecular weight of 297.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 135069738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).