[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C24H22N4O5S — CID 55994837

IUPAC[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3csc(-c4cnn(C)c4)n3)c2C)cc1
InChIInChI=1S/C24H22N4O5S/c1-14-9-19(15(2)28(14)18-7-5-16(6-8-18)23(30)32-4)21(29)12-33-24(31)20-13-34-22(26-20)17-10-25-27(3)11-17/h5-11,13H,12H2,1-4H3
InChIKeyJYTYPMVSMYSGFF-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.78
Rot. Bonds7

About [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55994837) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55994837
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3csc(-c4cnn(C)c4)n3)c2C)cc1
InChIInChI=1S/C24H22N4O5S/c1-14-9-19(15(2)28(14)18-7-5-16(6-8-18)23(30)32-4)21(29)12-33-24(31)20-13-34-22(26-20)17-10-25-27(3)11-17/h5-11,13H,12H2,1-4H3
InChIKeyJYTYPMVSMYSGFF-UHFFFAOYSA-N
XLogP3.78
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995099
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558577
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3582383
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135812
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995353

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55994837) is [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3csc(-c4cnn(C)c4)n3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is JYTYPMVSMYSGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-14-9-19(15(2)28(14)18-7-5-16(6-8-18)23(30)32-4)21(29)12-33-24(31)20-13-34-22(26-20)17-10-25-27(3)11-17/h5-11,13H,12H2,1-4H3.
What are the key properties of [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55994837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).