ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate

C13H16N2O2S — CID 166058595

IUPACethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2O2S/c1-5-17-13(16)11-12(18-10(4)14-11)15-8(2)6-7-9(15)3/h6-7H,5H2,1-4H3
InChIKeyVGPIHYXGXFCMHH-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.04
Rot. Bonds3

About ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate

ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 166058595) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID166058595
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2O2S/c1-5-17-13(16)11-12(18-10(4)14-11)15-8(2)6-7-9(15)3/h6-7H,5H2,1-4H3
InChIKeyVGPIHYXGXFCMHH-UHFFFAOYSA-N
XLogP3.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
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CID 112758002
ethyl 2-methyl-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271415
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
ethyl 5-fluorosulfonyl-2-methyl-1,3-thiazole-4-carboxylate
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CID 20788327
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-(2-hydroxy-2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 141485375
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
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CID 116526687

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate (CID 166058595) is ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1-n1c(C)ccc1C.
What is the InChIKey of ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is VGPIHYXGXFCMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-5-17-13(16)11-12(18-10(4)14-11)15-8(2)6-7-9(15)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166058595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).