ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate

C13H15NO2S — CID 70855211

IUPACethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=NCCS2)c(C)c1
InChIInChI=1S/C13H15NO2S/c1-3-16-13(15)10-4-5-11(9(2)8-10)12-14-6-7-17-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNEYJLLLWUJSGOF-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate

ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate (PubChem CID 70855211) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate
PubChem CID70855211
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C2=NCCS2)c(C)c1
InChIInChI=1S/C13H15NO2S/c1-3-16-13(15)10-4-5-11(9(2)8-10)12-14-6-7-17-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNEYJLLLWUJSGOF-UHFFFAOYSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
Ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
CID 134999505
Methyl 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-3-methylphenyl]benzoate
CID 25138489
4-[(Z)-2-(4,5-dihydrothiazol-2-yl)vinyl]isochromen-1-one
CID 6474289
3-[(2S)-1-methylsulfanylpropan-2-yl]imino-4-(trifluoromethyl)-2-benzofuran-1-one
CID 58370574
Methyl 4-(trifluoromethyl)-3-(4,5-dihydro-4-hydroxy-4-methylthiazol-2-yl)benzoate
CID 118392372
Methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
CID 140861907
Ethyl 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-3-methylphenyl]benzoate
CID 102407619
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-fluorobenzoate
CID 121585865
Ethyl 4-(5,6-dihydro-1,4,2-oxathiazin-3-yl)benzoate
CID 13577539
Methyl 4'-(4,5-dihydrooxazol-2-yl)-2'-methylbiphenyl-4-carboxylate
CID 21833808
5-(4,5-dihydro-1,3-thiazol-2-yl)-3H-2-benzofuran-1-one
CID 23144029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate?
The IUPAC name of ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate (CID 70855211) is ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate.
What is the SMILES notation for ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate?
The canonical SMILES for ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate is CCOC(=O)c1ccc(C2=NCCS2)c(C)c1.
What is the InChIKey of ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate?
The InChIKey is NEYJLLLWUJSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-16-13(15)10-4-5-11(9(2)8-10)12-14-6-7-17-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate?
ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate has a molecular weight of 249.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzoate is sourced from PubChem (CID 70855211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).