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

C18H15NO3S — CID 138045603

IUPAC3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid
SMILESCC(O)c1cnc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)s1
InChIInChI=1S/C18H15NO3S/c1-11(20)16-10-19-17(23-16)13-7-5-12(6-8-13)14-3-2-4-15(9-14)18(21)22/h2-11,20H,1H3,(H,21,22)
InChIKeyZJNGMUQBRVFYRI-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.23
Rot. Bonds4

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

3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid (PubChem CID 138045603) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid
PubChem CID138045603
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid
SMILESCC(O)c1cnc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)s1
InChIInChI=1S/C18H15NO3S/c1-11(20)16-10-19-17(23-16)13-7-5-12(6-8-13)14-3-2-4-15(9-14)18(21)22/h2-11,20H,1H3,(H,21,22)
InChIKeyZJNGMUQBRVFYRI-UHFFFAOYSA-N
XLogP4.23
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanol
CID 62651208
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
1-[2-(3-methylphenyl)-1,3-thiazol-5-yl]ethanol
CID 62651210
1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanol
CID 62651773
1-[2-(4-bromophenyl)-1,3-thiazol-5-yl]ethanol
CID 62652128
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
1-[2-(3-fluoro-4-methylphenyl)-1,3-thiazol-5-yl]ethanol
CID 62653769
5-(3-carboxyphenyl)pyridine-2-carboxylic acid
CID 53223177

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid (CID 138045603) is 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid is CC(O)c1cnc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)s1.
What is the InChIKey of 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid?
The InChIKey is ZJNGMUQBRVFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11(20)16-10-19-17(23-16)13-7-5-12(6-8-13)14-3-2-4-15(9-14)18(21)22/h2-11,20H,1H3,(H,21,22).
What are the key properties of 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid?
3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 138045603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).