[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate

C21H22N2O4S — CID 31012835

IUPAC[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1
InChIInChI=1S/C21H22N2O4S/c1-13-12-28-21(22-13)23-14(2)8-18(15(23)3)19(24)11-27-20(25)17-7-5-6-16(9-17)10-26-4/h5-9,12H,10-11H2,1-4H3
InChIKeyINQKXHSECUULSE-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.05
Rot. Bonds7

About [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 31012835) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID31012835
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1
InChIInChI=1S/C21H22N2O4S/c1-13-12-28-21(22-13)23-14(2)8-18(15(23)3)19(24)11-27-20(25)17-7-5-6-16(9-17)10-26-4/h5-9,12H,10-11H2,1-4H3
InChIKeyINQKXHSECUULSE-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate
CID 42980474
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
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[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 29406096
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 47009459
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528452
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 29434788
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 31013356
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(methoxymethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 31012835) is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is INQKXHSECUULSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-12-28-21(22-13)23-14(2)8-18(15(23)3)19(24)11-27-20(25)17-7-5-6-16(9-17)10-26-4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 398.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 31012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).