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

C18H15NO2S — CID 162757222

IUPAC4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid
SMILESCc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)s1
InChIInChI=1S/C18H15NO2S/c1-11-17(22-12(2)19-11)16-5-3-4-15(10-16)13-6-8-14(9-7-13)18(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyOJCXPOPPMBZQKE-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.79
Rot. Bonds3

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

4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid (PubChem CID 162757222) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid
PubChem CID162757222
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid
SMILESCc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)s1
InChIInChI=1S/C18H15NO2S/c1-11-17(22-12(2)19-11)16-5-3-4-15(10-16)13-6-8-14(9-7-13)18(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyOJCXPOPPMBZQKE-UHFFFAOYSA-N
XLogP4.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid (CID 162757222) is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid is Cc1nc(C)c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)s1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid?
The InChIKey is OJCXPOPPMBZQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-11-17(22-12(2)19-11)16-5-3-4-15(10-16)13-6-8-14(9-7-13)18(20)21/h3-10H,1-2H3,(H,20,21).
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid?
4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 162757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).