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

C22H15NO2S — CID 118577080

IUPAC3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3cc(-c4ccccc4)sn3)c2)c1
InChIInChI=1S/C22H15NO2S/c24-22(25)19-11-5-9-17(13-19)16-8-4-10-18(12-16)20-14-21(26-23-20)15-6-2-1-3-7-15/h1-14H,(H,24,25)
InChIKeyHEOGFGMEZUIRQM-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.84
Rot. Bonds4

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

3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid (PubChem CID 118577080) has the molecular formula C22H15NO2S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid
PubChem CID118577080
Molecular FormulaC22H15NO2S
Molecular Weight357.43 g/mol
Exact Mass357.08
IUPAC Name3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3cc(-c4ccccc4)sn3)c2)c1
InChIInChI=1S/C22H15NO2S/c24-22(25)19-11-5-9-17(13-19)16-8-4-10-18(12-16)20-14-21(26-23-20)15-6-2-1-3-7-15/h1-14H,(H,24,25)
InChIKeyHEOGFGMEZUIRQM-UHFFFAOYSA-N
XLogP5.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid (CID 118577080) is 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3cc(-c4ccccc4)sn3)c2)c1.
What is the InChIKey of 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid?
The InChIKey is HEOGFGMEZUIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2S/c24-22(25)19-11-5-9-17(13-19)16-8-4-10-18(12-16)20-14-21(26-23-20)15-6-2-1-3-7-15/h1-14H,(H,24,25).
What are the key properties of 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid?
3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid has a molecular weight of 357.43 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-phenyl-1,2-thiazol-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 118577080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).