4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

C17H14N2O2S — CID 94970742

IUPAC4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3cccnc3)sc2C(=O)O)cc1C
InChIInChI=1S/C17H14N2O2S/c1-10-5-6-12(8-11(10)2)14-15(17(20)21)22-16(19-14)13-4-3-7-18-9-13/h3-9H,1-2H3,(H,20,21)
InChIKeyANEPBLPRWBEXIK-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.19
Rot. Bonds3

About 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 94970742) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
PubChem CID94970742
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(-c3cccnc3)sc2C(=O)O)cc1C
InChIInChI=1S/C17H14N2O2S/c1-10-5-6-12(8-11(10)2)14-15(17(20)21)22-16(19-14)13-4-3-7-18-9-13/h3-9H,1-2H3,(H,20,21)
InChIKeyANEPBLPRWBEXIK-UHFFFAOYSA-N
XLogP4.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227042
N,N-dimethyl-4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 3040028
2-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 94970678
2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
N-(4-bromo-2,6-dimethylphenyl)-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 100801716
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
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
4-cyclopropyl-2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82488839
2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
4-(3,4-dimethylphenyl)-2-(propanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226567

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (CID 94970742) is 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(-c3cccnc3)sc2C(=O)O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ANEPBLPRWBEXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-10-5-6-12(8-11(10)2)14-15(17(20)21)22-16(19-14)13-4-3-7-18-9-13/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).