[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C21H16N4O2S — CID 94998391

IUPAC[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)O[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C21H16N4O2S/c1-14-18(28-20(25-14)19-23-10-5-11-24-19)21(26)27-17(15-6-3-2-4-7-15)16-8-12-22-13-9-16/h2-13,17H,1H3/t17-/m0/s1
InChIKeyYAUFISAXTWWIMP-KRWDZBQOSA-N
MW388.45 g/mol
LogP4.25
Rot. Bonds5

About [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 94998391) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID94998391
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)O[C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C21H16N4O2S/c1-14-18(28-20(25-14)19-23-10-5-11-24-19)21(26)27-17(15-6-3-2-4-7-15)16-8-12-22-13-9-16/h2-13,17H,1H3/t17-/m0/s1
InChIKeyYAUFISAXTWWIMP-KRWDZBQOSA-N
XLogP4.25
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 94998391) is [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ncccn2)sc1C(=O)O[C@@H](c1ccccc1)c1ccncc1.
What is the InChIKey of [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is YAUFISAXTWWIMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-14-18(28-20(25-14)19-23-10-5-11-24-19)21(26)27-17(15-6-3-2-4-7-15)16-8-12-22-13-9-16/h2-13,17H,1H3/t17-/m0/s1.
What are the key properties of [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
[(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl(pyridin-4-yl)methyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 94998391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).