6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid

C24H21F3N2O2S — CID 70685934

IUPAC6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C24H21F3N2O2S/c25-24(26,27)20-13-17(11-12-19(20)16-7-3-1-4-8-16)21-15-29-14-18(32-23(29)28-21)9-5-2-6-10-22(30)31/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,30,31)
InChIKeyBPQYCMAYHJMHPB-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.94
Rot. Bonds8

About 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid

6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid (PubChem CID 70685934) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid
PubChem CID70685934
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2s1
InChIInChI=1S/C24H21F3N2O2S/c25-24(26,27)20-13-17(11-12-19(20)16-7-3-1-4-8-16)21-15-29-14-18(32-23(29)28-21)9-5-2-6-10-22(30)31/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,30,31)
InChIKeyBPQYCMAYHJMHPB-UHFFFAOYSA-N
XLogP6.94
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[6-[[1-(2,5-Difluorophenyl)cyclopropyl]carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
CID 71696182
2-[4-[4-[6-[(2,6-Difluorophenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
CID 71696317
4-(5,6,7,8-Tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoic acid
CID 11508281
(E)-3-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)-1-(naphthalen-2-yl)prop-2-en-1-one
CID 51352711
Ethyl (4-imidazo(2,1-b)(1,3)benzothiazol-2-ylphenyl)acetate
CID 331585
(4-Imidazo(2,1-b)(1,3)benzothiazol-2-ylphenyl)acetic acid
CID 331586
6-Phenyl-2-[3-(trifluoromethyl)benzyl]imidazo[2,1-b][1,3]thiazole
CID 1033100
(E)-3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155809354
(E)-1-(2,6-difluorophenyl)-3-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 155817077
6-Phenyl-5-[({[3-(trifluoromethyl)benzoyl]oxy}imino)methyl]imidazo[2,1-b][1,3]thiazole
CID 9619279
(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 51352777
(E)-3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 51352778

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid?
The IUPAC name of 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid (CID 70685934) is 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid?
The canonical SMILES for 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid is O=C(O)CCCCCc1cn2cc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2s1.
What is the InChIKey of 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid?
The InChIKey is BPQYCMAYHJMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c25-24(26,27)20-13-17(11-12-19(20)16-7-3-1-4-8-16)21-15-29-14-18(32-23(29)28-21)9-5-2-6-10-22(30)31/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,30,31).
What are the key properties of 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid?
6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid has a molecular weight of 458.51 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]hexanoic acid is sourced from PubChem (CID 70685934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).