1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C13H13N3O4S2 — CID 82032593

IUPAC1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESO=Cc1c(SCC(=O)N2CCCC2C(=O)O)nc2sccn12
InChIInChI=1S/C13H13N3O4S2/c17-6-9-11(14-13-16(9)4-5-21-13)22-7-10(18)15-3-1-2-8(15)12(19)20/h4-6,8H,1-3,7H2,(H,19,20)
InChIKeyZUUTZHZABBYXMQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.38
Rot. Bonds5

About 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 82032593) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID82032593
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESO=Cc1c(SCC(=O)N2CCCC2C(=O)O)nc2sccn12
InChIInChI=1S/C13H13N3O4S2/c17-6-9-11(14-13-16(9)4-5-21-13)22-7-10(18)15-3-1-2-8(15)12(19)20/h4-6,8H,1-3,7H2,(H,19,20)
InChIKeyZUUTZHZABBYXMQ-UHFFFAOYSA-N
XLogP1.38
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 74871914
6-propylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 20982629
3-[[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]amino]propanoic acid
CID 39165173
(2S)-1-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)pyrrolidine-2-carboxylic acid
CID 61136837
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 82033801
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
6-(4-cyclopropylpiperazin-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 61441904
(2S)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136696
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82750522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 82032593) is 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is O=Cc1c(SCC(=O)N2CCCC2C(=O)O)nc2sccn12.
What is the InChIKey of 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZUUTZHZABBYXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c17-6-9-11(14-13-16(9)4-5-21-13)22-7-10(18)15-3-1-2-8(15)12(19)20/h4-6,8H,1-3,7H2,(H,19,20).
What are the key properties of 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82032593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).