methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate

C12H14N2O2S — CID 136988902

IUPACmethyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)C(C)(C)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H14N2O2S/c1-12(2,11(15)16-3)9-7-17-10(14-9)8-5-4-6-13-8/h4-7,13H,1-3H3
InChIKeyACJBJZOPMFHUDK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate

methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 136988902) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID136988902
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)C(C)(C)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H14N2O2S/c1-12(2,11(15)16-3)9-7-17-10(14-9)8-5-4-6-13-8/h4-7,13H,1-3H3
InChIKeyACJBJZOPMFHUDK-UHFFFAOYSA-N
XLogP2.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoate
CID 116890129
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]ethanone
CID 136984683
methyl 2-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]propanoate
CID 130537394
methyl 2-[2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 112752355
methyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)-2-methylpropanoate
CID 116890141
ethyl 2-[2-(6-methoxy-2-pyridinyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 103347819
methyl 2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 112752462
3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 136988948
methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)benzoate
CID 59820228
ethyl 2-methyl-2-[2-(2H-triazol-4-yl)-1,3-thiazol-4-yl]propanoate
CID 113369821
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate (CID 136988902) is methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)C(C)(C)c1csc(-c2ccc[nH]2)n1.
What is the InChIKey of methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is ACJBJZOPMFHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-12(2,11(15)16-3)9-7-17-10(14-9)8-5-4-6-13-8/h4-7,13H,1-3H3.
What are the key properties of methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate?
methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 250.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 136988902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).