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

C24H16N2O2S — CID 89470545

IUPAC5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(C#N)c3)cs2)cc1C(=O)O
InChIInChI=1S/C24H16N2O2S/c1-15-5-2-3-8-19(15)20-10-9-18(12-21(20)24(27)28)23-26-22(14-29-23)17-7-4-6-16(11-17)13-25/h2-12,14H,1H3,(H,27,28)
InChIKeyQVLHSQZRRRKZKE-UHFFFAOYSA-N
MW396.47 g/mol
LogP6.02
Rot. Bonds4

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

5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid (PubChem CID 89470545) has the molecular formula C24H16N2O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
PubChem CID89470545
Molecular FormulaC24H16N2O2S
Molecular Weight396.47 g/mol
Exact Mass396.09
IUPAC Name5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(C#N)c3)cs2)cc1C(=O)O
InChIInChI=1S/C24H16N2O2S/c1-15-5-2-3-8-19(15)20-10-9-18(12-21(20)24(27)28)23-26-22(14-29-23)17-7-4-6-16(11-17)13-25/h2-12,14H,1H3,(H,27,28)
InChIKeyQVLHSQZRRRKZKE-UHFFFAOYSA-N
XLogP6.02
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid (CID 89470545) is 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3cccc(C#N)c3)cs2)cc1C(=O)O.
What is the InChIKey of 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is QVLHSQZRRRKZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S/c1-15-5-2-3-8-19(15)20-10-9-18(12-21(20)24(27)28)23-26-22(14-29-23)17-7-4-6-16(11-17)13-25/h2-12,14H,1H3,(H,27,28).
What are the key properties of 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid?
5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 89470545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).