4-(1,3-thiazol-2-ylmethyl)benzoic acid

C11H9NO2S — CID 79015754

IUPAC4-(1,3-thiazol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2nccs2)cc1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-3-1-8(2-4-9)7-10-12-5-6-15-10/h1-6H,7H2,(H,13,14)
InChIKeyYSGFKOQTPNKCKZ-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.43
Rot. Bonds3

About 4-(1,3-thiazol-2-ylmethyl)benzoic acid

4-(1,3-thiazol-2-ylmethyl)benzoic acid (PubChem CID 79015754) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)benzoic acid
PubChem CID79015754
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name4-(1,3-thiazol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2nccs2)cc1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-3-1-8(2-4-9)7-10-12-5-6-15-10/h1-6H,7H2,(H,13,14)
InChIKeyYSGFKOQTPNKCKZ-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Thiazol-2-yl)benzoic acid
CID 21075087
4-(1,3-Thiazol-4-yl)benzoic acid
CID 43314757
4-[(2-Chloro-5-thiazolyl)methylthio]benzoic acid
CID 1480675
2-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole
CID 5823053
2-{[(2-Fluorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole
CID 9619308
4-(2-Amino-1,3-thiazol-5-yl)benzoic acid
CID 145955895
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] benzoate
CID 5860517
N-[(2,6-difluorobenzoyl)oxy]-N-[(Z)-1-(1,3-thiazol-2-yl)ethylidene]amine
CID 6346382
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate
CID 44141914
2-[3-(1,3-Thiazole-2-carbonyl)phenyl]propanoic acid
CID 44427689
3-(Thiazol-5-yl)benzoic acid
CID 66851047
4-(1,3-Thiazol-2-yl)benzoic acid
CID 23510471

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylmethyl)benzoic acid (CID 79015754) is 4-(1,3-thiazol-2-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)benzoic acid is O=C(O)c1ccc(Cc2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)benzoic acid?
The InChIKey is YSGFKOQTPNKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)9-3-1-8(2-4-9)7-10-12-5-6-15-10/h1-6H,7H2,(H,13,14).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)benzoic acid?
4-(1,3-thiazol-2-ylmethyl)benzoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)benzoic acid is sourced from PubChem (CID 79015754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).