3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid

C13H9BrN2O3S — CID 115331937

IUPAC3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1cn2ccsc2n1
InChIInChI=1S/C13H9BrN2O3S/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-6-16-4-5-20-13(16)15-8/h1-6H,7H2,(H,17,18)
InChIKeyPUERMKAKRNWEJI-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.44
Rot. Bonds4

About 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid

3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid (PubChem CID 115331937) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
PubChem CID115331937
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1cn2ccsc2n1
InChIInChI=1S/C13H9BrN2O3S/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-6-16-4-5-20-13(16)15-8/h1-6H,7H2,(H,17,18)
InChIKeyPUERMKAKRNWEJI-UHFFFAOYSA-N
XLogP3.44
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-2-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoic acid
CID 61391322
5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331935
2-amino-5-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 107076961
[3,5-dibromo-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 107741325
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]propan-1-one
CID 78942904
3-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 112611429
1-[5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]ethanone
CID 78942887
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-methoxybenzaldehyde
CID 115331924
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
CID 79726580
2-[3-fluoro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]ethanamine
CID 115957858
N-[[3-fluoro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methyl]ethanamine
CID 115953331
6-[(3-chlorophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 115334810

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid (CID 115331937) is 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCc1cn2ccsc2n1.
What is the InChIKey of 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid?
The InChIKey is PUERMKAKRNWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-6-16-4-5-20-13(16)15-8/h1-6H,7H2,(H,17,18).
What are the key properties of 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid?
3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid has a molecular weight of 353.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid is sourced from PubChem (CID 115331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).