[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate

C17H15NO2S — CID 175153186

IUPAC[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1-c1nc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-3-15(19)20-13-9-6-7-11(2)16(13)17-18-12-8-4-5-10-14(12)21-17/h4-10H,3H2,1-2H3
InChIKeyLHTXKWNKCJFTKG-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.59
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate

[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate (PubChem CID 175153186) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
PubChem CID175153186
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1-c1nc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-3-15(19)20-13-9-6-7-11(2)16(13)17-18-12-8-4-5-10-14(12)21-17/h4-10H,3H2,1-2H3
InChIKeyLHTXKWNKCJFTKG-UHFFFAOYSA-N
XLogP4.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.59
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-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135069738
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
2-(2-bromo-6-methoxyphenyl)-1,3-benzothiazole
CID 132514015
methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
CID 64898033
6-chloro-2-(2-methoxy-6-methylphenyl)-1,3-benzothiazole
CID 134862335
methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 986568
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate (CID 175153186) is [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate is CCC(=O)Oc1cccc(C)c1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate?
The InChIKey is LHTXKWNKCJFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-3-15(19)20-13-9-6-7-11(2)16(13)17-18-12-8-4-5-10-14(12)21-17/h4-10H,3H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate?
[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate has a molecular weight of 297.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate is sourced from PubChem (CID 175153186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).