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

C13H17N3O2S — CID 116526058

IUPACethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cncn2C(C)C)sc1C
InChIInChI=1S/C13H17N3O2S/c1-5-18-13(17)11-9(4)19-12(15-11)10-6-14-7-16(10)8(2)3/h6-8H,5H2,1-4H3
InChIKeyFYBHJYAKJNQCPE-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.07
Rot. Bonds4

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

ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 116526058) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID116526058
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cncn2C(C)C)sc1C
InChIInChI=1S/C13H17N3O2S/c1-5-18-13(17)11-9(4)19-12(15-11)10-6-14-7-16(10)8(2)3/h6-8H,5H2,1-4H3
InChIKeyFYBHJYAKJNQCPE-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-methyl-2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422280
ethyl 5-methyl-2-(5-methylpyrimidin-2-yl)-1,3-thiazole-4-carboxylate
CID 116526280
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 102842068
ethyl 5-methyl-2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 116526130
ethyl 2-(3-fluoro-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526219
ethyl 5-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 116526123
ethyl 2-(2-chloro-6-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526266
ethyl 2-(3-bromo-5-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 58127634
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526509

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate (CID 116526058) is ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cncn2C(C)C)sc1C.
What is the InChIKey of ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is FYBHJYAKJNQCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-5-18-13(17)11-9(4)19-12(15-11)10-6-14-7-16(10)8(2)3/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).