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

C11H9NO3S — CID 18613280

IUPAC3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncsc2CO)c1
InChIInChI=1S/C11H9NO3S/c13-5-9-10(12-6-16-9)7-2-1-3-8(4-7)11(14)15/h1-4,6,13H,5H2,(H,14,15)
InChIKeyFDBFXDSKNWDFHV-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.00
Rot. Bonds3

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

3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 18613280) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID18613280
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ncsc2CO)c1
InChIInChI=1S/C11H9NO3S/c13-5-9-10(12-6-16-9)7-2-1-3-8(4-7)11(14)15/h1-4,6,13H,5H2,(H,14,15)
InChIKeyFDBFXDSKNWDFHV-UHFFFAOYSA-N
XLogP2.00
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 28948458
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 18613137
3-(5-methylthiophen-3-yl)benzoic acid
CID 65100307
3-(5-ethyl-1,3-oxazol-4-yl)benzoic acid
CID 105470676
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(5-amino-2-phenylpyrimidin-4-yl)benzoic acid
CID 174517025
2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 69476873
CID 159629695
CID 159629695

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid (CID 18613280) is 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2ncsc2CO)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is FDBFXDSKNWDFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-5-9-10(12-6-16-9)7-2-1-3-8(4-7)11(14)15/h1-4,6,13H,5H2,(H,14,15).
What are the key properties of 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid?
3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 18613280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).