ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate

C16H17NO3S — CID 107376127

IUPACethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)c(C)c2)sc1C(C)=O
InChIInChI=1S/C16H17NO3S/c1-5-20-16(19)13-14(11(4)18)21-15(17-13)12-7-6-9(2)10(3)8-12/h6-8H,5H2,1-4H3
InChIKeyAAFRRBABNNLLIS-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.81
Rot. Bonds4

About ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376127) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID107376127
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)c(C)c2)sc1C(C)=O
InChIInChI=1S/C16H17NO3S/c1-5-20-16(19)13-14(11(4)18)21-15(17-13)12-7-6-9(2)10(3)8-12/h6-8H,5H2,1-4H3
InChIKeyAAFRRBABNNLLIS-UHFFFAOYSA-N
XLogP3.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 107376184
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
CID 107376630
ethyl 2-(3-bromo-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 58127634
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696176

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate (CID 107376127) is ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C)c(C)c2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is AAFRRBABNNLLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-5-20-16(19)13-14(11(4)18)21-15(17-13)12-7-6-9(2)10(3)8-12/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).