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

C19H18N2O2S — CID 780810

IUPAC4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2C)cc1C
InChIInChI=1S/C19H18N2O2S/c1-11-4-5-15(10-12(11)2)17-13(3)24-19(21-17)20-16-8-6-14(7-9-16)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyYZYJQXNCWZFRBQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.18
Rot. Bonds4

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

4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 780810) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID780810
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2C)cc1C
InChIInChI=1S/C19H18N2O2S/c1-11-4-5-15(10-12(11)2)17-13(3)24-19(21-17)20-16-8-6-14(7-9-16)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyYZYJQXNCWZFRBQ-UHFFFAOYSA-N
XLogP5.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]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 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid (CID 780810) is 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid is Cc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)sc2C)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is YZYJQXNCWZFRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-11-4-5-15(10-12(11)2)17-13(3)24-19(21-17)20-16-8-6-14(7-9-16)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 338.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 780810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).