[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

C22H22N2O4S — CID 8837950

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C22H22N2O4S/c1-5-15-6-8-16(9-7-15)21-24-17(11-29-21)22(27)28-10-18(26)20-12(2)19(14(4)25)13(3)23-20/h6-9,11,23H,5,10H2,1-4H3
InChIKeyQVIAPRQMMBHKLT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.56
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8837950) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID8837950
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1
InChIInChI=1S/C22H22N2O4S/c1-5-15-6-8-16(9-7-15)21-24-17(11-29-21)22(27)28-10-18(26)20-12(2)19(14(4)25)13(3)23-20/h6-9,11,23H,5,10H2,1-4H3
InChIKeyQVIAPRQMMBHKLT-UHFFFAOYSA-N
XLogP4.56
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393123
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
(2-oxo-2-thiophen-2-ylethyl) 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837935
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640867
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837942
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2630134
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734560
[2-(tert-butylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837968
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837914
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 8837950) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cs2)cc1.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QVIAPRQMMBHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-5-15-6-8-16(9-7-15)21-24-17(11-29-21)22(27)28-10-18(26)20-12(2)19(14(4)25)13(3)23-20/h6-9,11,23H,5,10H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8837950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).