[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C21H20N2O4S — CID 8605021

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C21H20N2O4S/c1-14-11-18(15(2)23(14)21-22-9-10-28-21)19(24)13-27-20(25)8-7-16-5-4-6-17(12-16)26-3/h4-12H,13H2,1-3H3/b8-7+
InChIKeyKIORQOSZBGAGPE-BQYQJAHWSA-N
MW396.47 g/mol
LogP4.00
Rot. Bonds7

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8605021) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8605021
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C21H20N2O4S/c1-14-11-18(15(2)23(14)21-22-9-10-28-21)19(24)13-27-20(25)8-7-16-5-4-6-17(12-16)26-3/h4-12H,13H2,1-3H3/b8-7+
InChIKeyKIORQOSZBGAGPE-BQYQJAHWSA-N
XLogP4.00
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953346
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605184
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 29380560
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8710040
ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 30212283
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590524

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8605021) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is KIORQOSZBGAGPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-11-18(15(2)23(14)21-22-9-10-28-21)19(24)13-27-20(25)8-7-16-5-4-6-17(12-16)26-3/h4-12H,13H2,1-3H3/b8-7+.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 396.47 g/mol, XLogP of 4.00, 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-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).