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

C12H17NO3S — CID 106696519

IUPACmethyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CC(C)(C)C)sc1C(C)=O
InChIInChI=1S/C12H17NO3S/c1-7(14)10-9(11(15)16-5)13-8(17-10)6-12(2,3)4/h6H2,1-5H3
InChIKeyRXXIJLHFFUHHAZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.72
Rot. Bonds3

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

methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696519) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID106696519
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CC(C)(C)C)sc1C(C)=O
InChIInChI=1S/C12H17NO3S/c1-7(14)10-9(11(15)16-5)13-8(17-10)6-12(2,3)4/h6H2,1-5H3
InChIKeyRXXIJLHFFUHHAZ-UHFFFAOYSA-N
XLogP2.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxylate
CID 106696642
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 5-acetyl-2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696485
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
ethyl 5-acetyl-2-(methylaminomethyl)-1,3-thiazole-4-carboxylate
CID 107380120
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576
methyl 5-acetyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylate
CID 106697133
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate (CID 106696519) is methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CC(C)(C)C)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RXXIJLHFFUHHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7(14)10-9(11(15)16-5)13-8(17-10)6-12(2,3)4/h6H2,1-5H3.
What are the key properties of methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.72, 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-(2,2-dimethylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).