5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid

C25H21NO2S — CID 89470635

IUPAC5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccc(-c2csc(-c3ccc(-c4ccccc4C)c(C(=O)O)c3)n2)c(C)c1
InChIInChI=1S/C25H21NO2S/c1-15-8-10-20(17(3)12-15)23-14-29-24(26-23)18-9-11-21(22(13-18)25(27)28)19-7-5-4-6-16(19)2/h4-14H,1-3H3,(H,27,28)
InChIKeyQMLMXDJQPCQJDR-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.77
Rot. Bonds4

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

5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid (PubChem CID 89470635) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
PubChem CID89470635
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccc(-c2csc(-c3ccc(-c4ccccc4C)c(C(=O)O)c3)n2)c(C)c1
InChIInChI=1S/C25H21NO2S/c1-15-8-10-20(17(3)12-15)23-14-29-24(26-23)18-9-11-21(22(13-18)25(27)28)19-7-5-4-6-16(19)2/h4-14H,1-3H3,(H,27,28)
InChIKeyQMLMXDJQPCQJDR-UHFFFAOYSA-N
XLogP6.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid (CID 89470635) is 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid is Cc1ccc(-c2csc(-c3ccc(-c4ccccc4C)c(C(=O)O)c3)n2)c(C)c1.
What is the InChIKey of 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is QMLMXDJQPCQJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-15-8-10-20(17(3)12-15)23-14-29-24(26-23)18-9-11-21(22(13-18)25(27)28)19-7-5-4-6-16(19)2/h4-14H,1-3H3,(H,27,28).
What are the key properties of 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 399.52 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 89470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).