[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C21H18FN3O3S — CID 8818121

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCc1cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H18FN3O3S/c1-13-8-18(14(2)25(13)17-5-3-4-15(22)9-17)19(26)12-28-20(27)10-16-11-24-6-7-29-21(24)23-16/h3-9,11H,10,12H2,1-2H3
InChIKeyLWJYMYPYAYKBOL-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.91
Rot. Bonds6

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 8818121) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID8818121
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCc1cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H18FN3O3S/c1-13-8-18(14(2)25(13)17-5-3-4-15(22)9-17)19(26)12-28-20(27)10-16-11-24-6-7-29-21(24)23-16/h3-9,11H,10,12H2,1-2H3
InChIKeyLWJYMYPYAYKBOL-UHFFFAOYSA-N
XLogP3.91
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817965
[2-(2-fluorophenyl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 23879269
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816873
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590524
[2-(4-methoxyphenyl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 3595564
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 40567889
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 8818121) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is Cc1cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is LWJYMYPYAYKBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-13-8-18(14(2)25(13)17-5-3-4-15(22)9-17)19(26)12-28-20(27)10-16-11-24-6-7-29-21(24)23-16/h3-9,11H,10,12H2,1-2H3.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 411.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 8818121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).