3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid

C11H8BrNO3S — CID 112640727

IUPAC3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1cncs1
InChIInChI=1S/C11H8BrNO3S/c12-9-3-1-2-8(11(14)15)10(9)16-5-7-4-13-6-17-7/h1-4,6H,5H2,(H,14,15)
InChIKeyPZPPXGHOFMUZCR-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid

3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid (PubChem CID 112640727) has the molecular formula C11H8BrNO3S and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
PubChem CID112640727
Molecular FormulaC11H8BrNO3S
Molecular Weight314.16 g/mol
Exact Mass312.94
IUPAC Name3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCc1cncs1
InChIInChI=1S/C11H8BrNO3S/c12-9-3-1-2-8(11(14)15)10(9)16-5-7-4-13-6-17-7/h1-4,6H,5H2,(H,14,15)
InChIKeyPZPPXGHOFMUZCR-UHFFFAOYSA-N
XLogP3.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-bromo-2-(1,3-thiazol-5-ylmethoxy)aniline
CID 112640206
3-bromo-2-[(4-iodophenyl)methoxy]benzoic acid
CID 65478431
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331937
3-bromo-2-[(2,3-dichlorophenyl)methoxy]benzoic acid
CID 107306555
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
1-(1,3-thiazol-5-ylmethyl)indole-4-carboxylic acid
CID 112641074
1-[1-(1,3-thiazol-5-ylmethoxy)naphthalen-2-yl]ethanone
CID 115979015
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid (CID 112640727) is 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCc1cncs1.
What is the InChIKey of 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The InChIKey is PZPPXGHOFMUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3S/c12-9-3-1-2-8(11(14)15)10(9)16-5-7-4-13-6-17-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid?
3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid has a molecular weight of 314.16 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid is sourced from PubChem (CID 112640727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).