3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

C17H13F3N2O3S — CID 82035884

IUPAC3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2csc3nc(C(F)(F)F)c(C(=O)O)n23)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-9(2)7-25-11-5-3-10(4-6-11)12-8-26-16-21-14(17(18,19)20)13(15(23)24)22(12)16/h3-6,8H,1,7H2,2H3,(H,23,24)
InChIKeyMKFXIUWHWKPOQN-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.73
Rot. Bonds5

About 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (PubChem CID 82035884) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
PubChem CID82035884
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2csc3nc(C(F)(F)F)c(C(=O)O)n23)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-9(2)7-25-11-5-3-10(4-6-11)12-8-26-16-21-14(17(18,19)20)13(15(23)24)22(12)16/h3-6,8H,1,7H2,2H3,(H,23,24)
InChIKeyMKFXIUWHWKPOQN-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

3-(3,4-dichlorophenyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035537
[6-methyl-3-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39196762
6-[4-(2-methylprop-2-enoxy)phenyl]-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035880
3-(4-ethoxyphenyl)-2-methyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035582
2-ethyl-6-methyl-3-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035892
[3-tert-butyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39197518
3-(4-tert-butylphenyl)-6-propylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035482
3-(4-propoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82062009
3-(4-chlorophenyl)-2-ethyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035290
6-(4-ethoxyphenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198664
6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198130
[2-methyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39197000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CID 82035884) is 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is C=C(C)COc1ccc(-c2csc3nc(C(F)(F)F)c(C(=O)O)n23)cc1.
What is the InChIKey of 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The InChIKey is MKFXIUWHWKPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9(2)7-25-11-5-3-10(4-6-11)12-8-26-16-21-14(17(18,19)20)13(15(23)24)22(12)16/h3-6,8H,1,7H2,2H3,(H,23,24).
What are the key properties of 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-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 3-[4-(2-methylprop-2-enoxy)phenyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 82035884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).