[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C18H19N3O3S — CID 8816873

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c1C
InChIInChI=1S/C18H19N3O3S/c1-4-5-21-12(2)8-15(13(21)3)16(22)11-24-17(23)9-14-10-20-6-7-25-18(20)19-14/h4,6-8,10H,1,5,9,11H2,2-3H3
InChIKeyACTRSBPZUNPRDH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.97
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 8816873) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID8816873
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c1C
InChIInChI=1S/C18H19N3O3S/c1-4-5-21-12(2)8-15(13(21)3)16(22)11-24-17(23)9-14-10-20-6-7-25-18(20)19-14/h4,6-8,10H,1,5,9,11H2,2-3H3
InChIKeyACTRSBPZUNPRDH-UHFFFAOYSA-N
XLogP2.97
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8818121
[2-(2-fluorophenyl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 23879269
[2-(4-methoxyphenyl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 3595564
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40520204
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146529
[2-(1-adamantylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 2999906
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816809
ethyl 2-[ethyl-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]acetate
CID 61012930
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 4843185
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4684428
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967196

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 8816873) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is C=CCn1c(C)cc(C(=O)COC(=O)Cc2cn3ccsc3n2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is ACTRSBPZUNPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-5-21-12(2)8-15(13(21)3)16(22)11-24-17(23)9-14-10-20-6-7-25-18(20)19-14/h4,6-8,10H,1,5,9,11H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 357.44 g/mol, XLogP of 2.97, 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-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 8816873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).