2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid

C13H16N2O4S — CID 103974531

IUPAC2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid
SMILESCCOC(=O)C(CC)(Cc1cn2ccsc2n1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-13(10(16)17,11(18)19-4-2)7-9-8-15-5-6-20-12(15)14-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBHFUAEWFHAFADY-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.98
Rot. Bonds6

About 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid

2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid (PubChem CID 103974531) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid
PubChem CID103974531
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid
SMILESCCOC(=O)C(CC)(Cc1cn2ccsc2n1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-13(10(16)17,11(18)19-4-2)7-9-8-15-5-6-20-12(15)14-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyBHFUAEWFHAFADY-UHFFFAOYSA-N
XLogP1.98
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.98
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

3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 113360386
2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
CID 103974349
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenylbutanoic acid
CID 115332527
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-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-2-methylbutanoic acid
CID 79793246
1-imidazo[2,1-b][1,3]thiazol-6-yl-2,3-dimethylpentan-2-amine
CID 115333007
2-[ethyl(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-2-methylpropanoic acid
CID 113288980
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
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid
CID 113360465

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid (CID 103974531) is 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid is CCOC(=O)C(CC)(Cc1cn2ccsc2n1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid?
The InChIKey is BHFUAEWFHAFADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-13(10(16)17,11(18)19-4-2)7-9-8-15-5-6-20-12(15)14-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid?
2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)butanoic acid is sourced from PubChem (CID 103974531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).