6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C17H13F3N2O3S — CID 82035880

IUPAC6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESC=C(C)COc1ccc(-c2cn3c(C(F)(F)F)c(C(=O)O)sc3n2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-9(2)8-25-11-5-3-10(4-6-11)12-7-22-14(17(18,19)20)13(15(23)24)26-16(22)21-12/h3-7H,1,8H2,2H3,(H,23,24)
InChIKeyHUYPVTJQFZDRQE-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.73
Rot. Bonds5

About 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 82035880) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID82035880
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESC=C(C)COc1ccc(-c2cn3c(C(F)(F)F)c(C(=O)O)sc3n2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-9(2)8-25-11-5-3-10(4-6-11)12-7-22-14(17(18,19)20)13(15(23)24)26-16(22)21-12/h3-7H,1,8H2,2H3,(H,23,24)
InChIKeyHUYPVTJQFZDRQE-UHFFFAOYSA-N
XLogP4.73
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxyphenyl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035586
6-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035505
6-(4-methoxyphenyl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 92914171
3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035884
ethyl 6-(4-ethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 19224535
[2-methyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39197000
2-methyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 92914402
3-(methoxymethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82227759
6-(4-bromophenyl)-3-ethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035256
6-(4-methoxyphenyl)-3-methyl-N,N-dipropylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 20861721
1-[3-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]ethanone
CID 19224511
2-ethyl-6-methyl-3-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035892

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 82035880) is 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is C=C(C)COc1ccc(-c2cn3c(C(F)(F)F)c(C(=O)O)sc3n2)cc1.
What is the InChIKey of 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is HUYPVTJQFZDRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9(2)8-25-11-5-3-10(4-6-11)12-7-22-14(17(18,19)20)13(15(23)24)26-16(22)21-12/h3-7H,1,8H2,2H3,(H,23,24).
What are the key properties of 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 82035880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).