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

C23H24N2O5S — CID 33120065

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1OC
InChIInChI=1S/C23H24N2O5S/c1-13-9-17(14(2)25(13)16-6-7-16)19(26)11-30-23(27)18-12-31-22(24-18)15-5-8-20(28-3)21(10-15)29-4/h5,8-10,12,16H,6-7,11H2,1-4H3
InChIKeyMMMXBISSVQHBAV-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.62
Rot. Bonds8

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

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 33120065) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID33120065
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1OC
InChIInChI=1S/C23H24N2O5S/c1-13-9-17(14(2)25(13)16-6-7-16)19(26)11-30-23(27)18-12-31-22(24-18)15-5-8-20(28-3)21(10-15)29-4/h5,8-10,12,16H,6-7,11H2,1-4H3
InChIKeyMMMXBISSVQHBAV-UHFFFAOYSA-N
XLogP4.62
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135812
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824570
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46666529
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 42987867
[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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 33120065) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1OC.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is MMMXBISSVQHBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-13-9-17(14(2)25(13)16-6-7-16)19(26)11-30-23(27)18-12-31-22(24-18)15-5-8-20(28-3)21(10-15)29-4/h5,8-10,12,16H,6-7,11H2,1-4H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 33120065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).