methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate

C15H17NO2S — CID 107039611

IUPACmethyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cccc(C)c2C)n1
InChIInChI=1S/C15H17NO2S/c1-10-5-4-6-13(11(10)2)15-16-12(9-19-15)7-8-14(17)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyHATYWYWMDZMEIT-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039611) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039611
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cccc(C)c2C)n1
InChIInChI=1S/C15H17NO2S/c1-10-5-4-6-13(11(10)2)15-16-12(9-19-15)7-8-14(17)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyHATYWYWMDZMEIT-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate (CID 107039611) is methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(-c2cccc(C)c2C)n1.
What is the InChIKey of methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is HATYWYWMDZMEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-5-4-6-13(11(10)2)15-16-12(9-19-15)7-8-14(17)18-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 275.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).