2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C13H14N4O2S — CID 115332219

IUPAC2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cn3ccsc3n2)c(C)c1CC(=O)O
InChIInChI=1S/C13H14N4O2S/c1-8-11(5-12(18)19)9(2)17(15-8)7-10-6-16-3-4-20-13(16)14-10/h3-4,6H,5,7H2,1-2H3,(H,18,19)
InChIKeyREOXAOHMTZZAKS-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.88
Rot. Bonds4

About 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 115332219) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID115332219
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cn3ccsc3n2)c(C)c1CC(=O)O
InChIInChI=1S/C13H14N4O2S/c1-8-11(5-12(18)19)9(2)17(15-8)7-10-6-16-3-4-20-13(16)14-10/h3-4,6H,5,7H2,1-2H3,(H,18,19)
InChIKeyREOXAOHMTZZAKS-UHFFFAOYSA-N
XLogP1.88
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 115332219) is 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2cn3ccsc3n2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is REOXAOHMTZZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-11(5-12(18)19)9(2)17(15-8)7-10-6-16-3-4-20-13(16)14-10/h3-4,6H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 290.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 115332219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).