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

C11H12N2O2S — CID 136647452

IUPACethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc[nH]2)nc1C
InChIInChI=1S/C11H12N2O2S/c1-3-15-11(14)9-7(2)13-10(16-9)8-5-4-6-12-8/h4-6,12H,3H2,1-2H3
InChIKeyKSGIXRGLLFRAOC-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.62
Rot. Bonds3

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

ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 136647452) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID136647452
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc[nH]2)nc1C
InChIInChI=1S/C11H12N2O2S/c1-3-15-11(14)9-7(2)13-10(16-9)8-5-4-6-12-8/h4-6,12H,3H2,1-2H3
InChIKeyKSGIXRGLLFRAOC-UHFFFAOYSA-N
XLogP2.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate (CID 136647452) is ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc[nH]2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is KSGIXRGLLFRAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-15-11(14)9-7(2)13-10(16-9)8-5-4-6-12-8/h4-6,12H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136647452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).