2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

C15H11N3O2S — CID 115527392

IUPAC2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nccc(-c2nc(-c3ccccc3)c(C(=O)O)s2)n1
InChIInChI=1S/C15H11N3O2S/c1-9-16-8-7-11(17-9)14-18-12(13(21-14)15(19)20)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
InChIKeyBBGXJGBCSGZINO-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.27
Rot. Bonds3

About 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 115527392) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID115527392
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nccc(-c2nc(-c3ccccc3)c(C(=O)O)s2)n1
InChIInChI=1S/C15H11N3O2S/c1-9-16-8-7-11(17-9)14-18-12(13(21-14)15(19)20)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
InChIKeyBBGXJGBCSGZINO-UHFFFAOYSA-N
XLogP3.27
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid
CID 73012807
Ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
CID 134154875
2-(2-Aminopyrimidin-4-yl)-4-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 90643543
2-(2-Aminopyrimidin-4-yl)-4-(2,5-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 90643545
US9969726, Example 109
CID 118577167
2-[(3-Methylphenyl)amino]-4-(4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 44818115
4-(Pyridin-2-yl)-2-(pyrimidin-2-ylamino)thiazole-5-carboxylic acid
CID 86732530
[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 94998391
Ethyl 4-(3-methyl-2-pyridinyl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
CID 134137559
US11839613, Example 351
CID 151146818
US20230348450, Example 63
CID 162757077
US20230348450, Example 80
CID 162757339

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 115527392) is 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is Cc1nccc(-c2nc(-c3ccccc3)c(C(=O)O)s2)n1.
What is the InChIKey of 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BBGXJGBCSGZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-9-16-8-7-11(17-9)14-18-12(13(21-14)15(19)20)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20).
What are the key properties of 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115527392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).