[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C12H12N2O3S — CID 7469366

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)s1
InChIInChI=1S/C12H12N2O3S/c1-7-11(18-8(2)14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3
InChIKeyALAHWGUDYRIOOG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.13
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7469366) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7469366
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)s1
InChIInChI=1S/C12H12N2O3S/c1-7-11(18-8(2)14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3
InChIKeyALAHWGUDYRIOOG-UHFFFAOYSA-N
XLogP2.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2535430
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 4848682
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 2474001
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 3308150
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 9110179
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] thiophene-2-carboxylate
CID 4203769
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385936
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 17401920
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 166190134
(2-ethyl-1,3-thiazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 37827952
ethyl 4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
CID 136647452

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7469366) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)s1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is ALAHWGUDYRIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-11(18-8(2)14-7)12(16)17-6-10(15)9-4-3-5-13-9/h3-5,13H,6H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7469366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).