4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid

C14H8BrNO3S — CID 104653593

IUPAC4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Br)o3)cs2)cc1
InChIInChI=1S/C14H8BrNO3S/c15-12-6-5-11(19-12)10-7-20-13(16-10)8-1-3-9(4-2-8)14(17)18/h1-7H,(H,17,18)
InChIKeyXNYJKGFLNZRACG-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.53
Rot. Bonds3

About 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid

4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 104653593) has the molecular formula C14H8BrNO3S and a molecular weight of 350.19 g/mol. Its IUPAC name is 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID104653593
Molecular FormulaC14H8BrNO3S
Molecular Weight350.19 g/mol
Exact Mass348.94
IUPAC Name4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Br)o3)cs2)cc1
InChIInChI=1S/C14H8BrNO3S/c15-12-6-5-11(19-12)10-7-20-13(16-10)8-1-3-9(4-2-8)14(17)18/h1-7H,(H,17,18)
InChIKeyXNYJKGFLNZRACG-UHFFFAOYSA-N
XLogP4.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid (CID 104653593) is 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc(Br)o3)cs2)cc1.
What is the InChIKey of 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is XNYJKGFLNZRACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO3S/c15-12-6-5-11(19-12)10-7-20-13(16-10)8-1-3-9(4-2-8)14(17)18/h1-7H,(H,17,18).
What are the key properties of 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 350.19 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 104653593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).