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

C14H18N2O4S — CID 103974349

IUPAC2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1cn2ccsc2n1)(C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O4S/c1-4-20-12(19)14(9(2)3,11(17)18)7-10-8-16-5-6-21-13(16)15-10/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyURAJICPYLZWXGO-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.23
Rot. Bonds6

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

2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid (PubChem CID 103974349) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
PubChem CID103974349
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1cn2ccsc2n1)(C(=O)O)C(C)C
InChIInChI=1S/C14H18N2O4S/c1-4-20-12(19)14(9(2)3,11(17)18)7-10-8-16-5-6-21-13(16)15-10/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyURAJICPYLZWXGO-UHFFFAOYSA-N
XLogP2.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.23
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)butanoic acid
CID 103974531
1-imidazo[2,1-b][1,3]thiazol-6-yl-2,3-dimethylpentan-2-amine
CID 115333007
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 115335237
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenylbutanoic acid
CID 115332527
2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-2-methylbutanoic acid
CID 79793246
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
4-amino-1-imidazo[2,1-b][1,3]thiazol-6-ylpentan-2-one
CID 116556049
methyl 2-hydroxy-3-imidazo[2,1-b][1,3]thiazol-6-ylpropanoate
CID 115332918
4-amino-1-imidazo[2,1-b][1,3]thiazol-6-yl-3-methylbutan-2-one
CID 116564675

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid (CID 103974349) is 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid is CCOC(=O)C(Cc1cn2ccsc2n1)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid?
The InChIKey is URAJICPYLZWXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-20-12(19)14(9(2)3,11(17)18)7-10-8-16-5-6-21-13(16)15-10/h5-6,8-9H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid?
2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid has a molecular weight of 310.38 g/mol, XLogP of 2.23, 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)-3-methylbutanoic acid is sourced from PubChem (CID 103974349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).