methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate

C16H17NO3S — CID 106695998

IUPACmethyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2c(C)cc(C)cc2C)sc1C(C)=O
InChIInChI=1S/C16H17NO3S/c1-8-6-9(2)12(10(3)7-8)15-17-13(16(19)20-5)14(21-15)11(4)18/h6-7H,1-5H3
InChIKeyJHFWFALKKRPIDU-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.72
Rot. Bonds3

About methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106695998) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID106695998
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2c(C)cc(C)cc2C)sc1C(C)=O
InChIInChI=1S/C16H17NO3S/c1-8-6-9(2)12(10(3)7-8)15-17-13(16(19)20-5)14(21-15)11(4)18/h6-7H,1-5H3
InChIKeyJHFWFALKKRPIDU-UHFFFAOYSA-N
XLogP3.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460
methyl 5-acetyl-2-thieno[3,2-b]pyridin-6-yl-1,3-thiazole-4-carboxylate
CID 106696532
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate (CID 106695998) is methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2c(C)cc(C)cc2C)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JHFWFALKKRPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-8-6-9(2)12(10(3)7-8)15-17-13(16(19)20-5)14(21-15)11(4)18/h6-7H,1-5H3.
What are the key properties of methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106695998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).