3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid

C12H14N2O4S — CID 113360386

IUPAC3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1cn2ccsc2n1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-3-18-10(17)12(2,9(15)16)6-8-7-14-4-5-19-11(14)13-8/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyCJOYUZLKMQSEBN-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.59
Rot. Bonds5

About 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid

3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid (PubChem CID 113360386) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
PubChem CID113360386
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1cn2ccsc2n1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-3-18-10(17)12(2,9(15)16)6-8-7-14-4-5-19-11(14)13-8/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyCJOYUZLKMQSEBN-UHFFFAOYSA-N
XLogP1.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
CID 103974349
2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid
CID 103974531
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenylbutanoic acid
CID 115332527
1-imidazo[2,1-b][1,3]thiazol-6-yl-2,3-dimethylpentan-2-amine
CID 115333007
2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-2-methylbutanoic acid
CID 79793246
2-[ethyl(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-2-methylpropanoic acid
CID 113288980
2-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butan-1-amine
CID 115334306
1-imidazo[2,1-b][1,3]thiazol-6-yl-2-(methoxymethyl)butan-2-ol
CID 115332886
6-[2-(chloromethyl)-2-ethylbutyl]imidazo[2,1-b][1,3]thiazole
CID 115335151
2-(4-ethylphenyl)-1-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-amine
CID 115333010
ethyl 2-[ethyl-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]acetate
CID 61012930
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 115335237

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid (CID 113360386) is 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1cn2ccsc2n1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is CJOYUZLKMQSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-18-10(17)12(2,9(15)16)6-8-7-14-4-5-19-11(14)13-8/h4-5,7H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid?
3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 113360386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).