4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid

C13H13NO3S — CID 54127958

IUPAC4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CC(Cc1ccc(O)cc1)c1nccs1
InChIInChI=1S/C13H13NO3S/c15-11-3-1-9(2-4-11)7-10(8-12(16)17)13-14-5-6-18-13/h1-6,10,15H,7-8H2,(H,16,17)
InChIKeyNSHQJMHMFPMQBD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.65
Rot. Bonds5

About 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid

4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 54127958) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid
PubChem CID54127958
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CC(Cc1ccc(O)cc1)c1nccs1
InChIInChI=1S/C13H13NO3S/c15-11-3-1-9(2-4-11)7-10(8-12(16)17)13-14-5-6-18-13/h1-6,10,15H,7-8H2,(H,16,17)
InChIKeyNSHQJMHMFPMQBD-UHFFFAOYSA-N
XLogP2.65
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
CID 54368391
4-(4-hydroxyphenyl)-3-phenylbutanoic acid
CID 18772164
4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoic acid
CID 22496064
3-phenyl-2-(1,3-thiazol-2-yl)propan-1-amine
CID 83977590
[(4S)-2-methyl-5-phenyl-4-(1,3-thiazol-2-yl)pentan-2-yl]carbamic acid
CID 174840425
3-(4-ethylphenyl)-2-(1,3-thiazol-2-yl)propan-1-amine
CID 83977512
(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanol
CID 154527868
4-[2-amino-1-(1,3-thiazol-2-yl)ethyl]phenol
CID 115032136
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 104904532
(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one
CID 157181594
4-[3-amino-1-(1,3-thiazol-2-yl)propyl]phenol
CID 115040294

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid (CID 54127958) is 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid is O=C(O)CC(Cc1ccc(O)cc1)c1nccs1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is NSHQJMHMFPMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-11-3-1-9(2-4-11)7-10(8-12(16)17)13-14-5-6-18-13/h1-6,10,15H,7-8H2,(H,16,17).
What are the key properties of 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid?
4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 54127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).