2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid

C22H17NO4S — CID 142703472

IUPAC2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(-c2cc(-c3ccc(O)c(C(=O)O)c3)no2)ccc1-c1cscc1C
InChIInChI=1S/C22H17NO4S/c1-12-7-15(3-5-16(12)18-11-28-10-13(18)2)21-9-19(23-27-21)14-4-6-20(24)17(8-14)22(25)26/h3-11,24H,1-2H3,(H,25,26)
InChIKeyPYRGZFLECPTPSW-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.76
Rot. Bonds4

About 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid

2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 142703472) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid
PubChem CID142703472
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESCc1cc(-c2cc(-c3ccc(O)c(C(=O)O)c3)no2)ccc1-c1cscc1C
InChIInChI=1S/C22H17NO4S/c1-12-7-15(3-5-16(12)18-11-28-10-13(18)2)21-9-19(23-27-21)14-4-6-20(24)17(8-14)22(25)26/h3-11,24H,1-2H3,(H,25,26)
InChIKeyPYRGZFLECPTPSW-UHFFFAOYSA-N
XLogP5.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid (CID 142703472) is 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid is Cc1cc(-c2cc(-c3ccc(O)c(C(=O)O)c3)no2)ccc1-c1cscc1C.
What is the InChIKey of 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is PYRGZFLECPTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-12-7-15(3-5-16(12)18-11-28-10-13(18)2)21-9-19(23-27-21)14-4-6-20(24)17(8-14)22(25)26/h3-11,24H,1-2H3,(H,25,26).
What are the key properties of 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid?
2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 142703472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).