4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid

C18H16N2O2S — CID 82227042

IUPAC4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccc(C)c(N)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C18H16N2O2S/c1-10-3-6-12(7-4-10)17-20-15(16(23-17)18(21)22)13-8-5-11(2)14(19)9-13/h3-9H,19H2,1-2H3,(H,21,22)
InChIKeyOPUHQURWNHGGHC-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.37
Rot. Bonds3

About 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid

4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227042) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227042
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3ccc(C)c(N)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C18H16N2O2S/c1-10-3-6-12(7-4-10)17-20-15(16(23-17)18(21)22)13-8-5-11(2)14(19)9-13/h3-9H,19H2,1-2H3,(H,21,22)
InChIKeyOPUHQURWNHGGHC-UHFFFAOYSA-N
XLogP4.37
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970742
2-(4-methylphenyl)-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227040
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927
2-(4-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 136889078
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 134617786
4-(3-amino-4-ethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226714
2-amino-4-(4-methoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133572
1-[4-(4-methylphenyl)-2-pyridin-4-yl-1,3-thiazol-5-yl]ethanone
CID 82541304
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
4-(2-methylphenyl)-2-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 94970687
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid (CID 82227042) is 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(-c3ccc(C)c(N)c3)c(C(=O)O)s2)cc1.
What is the InChIKey of 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OPUHQURWNHGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-10-3-6-12(7-4-10)17-20-15(16(23-17)18(21)22)13-8-5-11(2)14(19)9-13/h3-9H,19H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid?
4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).