1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid

C12H11N3O3S — CID 121496999

IUPAC1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1C(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C12H11N3O3S/c16-10(15-3-1-2-9(15)11(17)18)6-8-7-14-4-5-19-12(14)13-8/h1-2,4-5,7,9H,3,6H2,(H,17,18)
InChIKeyUMBSHIFWRQJWFU-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.79
Rot. Bonds3

About 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid

1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 121496999) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID121496999
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1C(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C12H11N3O3S/c16-10(15-3-1-2-9(15)11(17)18)6-8-7-14-4-5-19-12(14)13-8/h1-2,4-5,7,9H,3,6H2,(H,17,18)
InChIKeyUMBSHIFWRQJWFU-UHFFFAOYSA-N
XLogP0.79
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145260
(2S)-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61136837
(3R)-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)piperidine-3-carboxylic acid
CID 81118544
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129370420
4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methylpiperazine-2,6-dione
CID 66062499
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 95311567
3-cyclopropyl-1-imidazo[2,1-b][1,3]thiazol-6-ylbutan-2-one
CID 115792010
(2S,4R)-4-amino-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-N-methylpyrrolidine-2-carboxamide
CID 56705779
(2R)-N-cyclopentyl-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-2-carboxamide
CID 97221750
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 70729152
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 94616471
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607609

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 121496999) is 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)C1C=CCN1C(=O)Cc1cn2ccsc2n1.
What is the InChIKey of 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is UMBSHIFWRQJWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-10(15-3-1-2-9(15)11(17)18)6-8-7-14-4-5-19-12(14)13-8/h1-2,4-5,7,9H,3,6H2,(H,17,18).
What are the key properties of 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid?
1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 121496999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).