methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

C11H9N3O3S — CID 106696597

IUPACmethyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ncccn2)sc1C(C)=O
InChIInChI=1S/C11H9N3O3S/c1-6(15)8-7(11(16)17-2)14-10(18-8)9-12-4-3-5-13-9/h3-5H,1-2H3
InChIKeyNNUNIZBELAFVMN-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.59
Rot. Bonds3

About methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 106696597) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
PubChem CID106696597
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Namemethyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ncccn2)sc1C(C)=O
InChIInChI=1S/C11H9N3O3S/c1-6(15)8-7(11(16)17-2)14-10(18-8)9-12-4-3-5-13-9/h3-5H,1-2H3
InChIKeyNNUNIZBELAFVMN-UHFFFAOYSA-N
XLogP1.59
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
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-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
methyl 5-acetyl-2-thieno[3,2-b]pyridin-6-yl-1,3-thiazole-4-carboxylate
CID 106696532
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 5-acetyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 106696460

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate (CID 106696597) is methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ncccn2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is NNUNIZBELAFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6(15)8-7(11(16)17-2)14-10(18-8)9-12-4-3-5-13-9/h3-5H,1-2H3.
What are the key properties of methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).