6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

C12H12N4O2S — CID 54997298

IUPAC6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESN#CCCN(c1nc2sccn2c1C(=O)O)C1CC1
InChIInChI=1S/C12H12N4O2S/c13-4-1-5-15(8-2-3-8)10-9(11(17)18)16-6-7-19-12(16)14-10/h6-8H,1-3,5H2,(H,17,18)
InChIKeyRDBQXCITPFBDRK-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.98
Rot. Bonds5

About 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (PubChem CID 54997298) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
PubChem CID54997298
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESN#CCCN(c1nc2sccn2c1C(=O)O)C1CC1
InChIInChI=1S/C12H12N4O2S/c13-4-1-5-15(8-2-3-8)10-9(11(17)18)16-6-7-19-12(16)14-10/h6-8H,1-3,5H2,(H,17,18)
InChIKeyRDBQXCITPFBDRK-UHFFFAOYSA-N
XLogP1.98
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CID 54997298) is 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is N#CCCN(c1nc2sccn2c1C(=O)O)C1CC1.
What is the InChIKey of 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The InChIKey is RDBQXCITPFBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-4-1-5-15(8-2-3-8)10-9(11(17)18)16-6-7-19-12(16)14-10/h6-8H,1-3,5H2,(H,17,18).
What are the key properties of 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyanoethyl(cyclopropyl)amino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 54997298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).