[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate

C18H17N3O2S — CID 52910331

IUPAC[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@@H](Cc1ccccc1)OC(=O)Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C18H17N3O2S/c1-13(10-14-6-3-2-4-7-14)23-16(22)11-15-12-24-18(21-15)17-19-8-5-9-20-17/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyYHWRIZIOGVMJKR-ZDUSSCGKSA-N
MW339.42 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate

[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 52910331) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID52910331
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
SMILESC[C@@H](Cc1ccccc1)OC(=O)Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C18H17N3O2S/c1-13(10-14-6-3-2-4-7-14)23-16(22)11-15-12-24-18(21-15)17-19-8-5-9-20-17/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1
InChIKeyYHWRIZIOGVMJKR-ZDUSSCGKSA-N
XLogP3.32
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenylpropan-2-yl 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
CID 54579697
[2-(1,2-diphenylethylamino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55423156
N-benzyl-N-propan-2-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 39081023
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate
CID 133060403
4-(chloromethyl)-2-pyrimidin-2-yl-1,3-thiazole
CID 43622191
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55359013
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920212
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 27974245
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358875
N-ethyl-N-(furan-2-ylmethyl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
CID 51087932

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate (CID 52910331) is [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate is C[C@@H](Cc1ccccc1)OC(=O)Cc1csc(-c2ncccn2)n1.
What is the InChIKey of [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is YHWRIZIOGVMJKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13(10-14-6-3-2-4-7-14)23-16(22)11-15-12-24-18(21-15)17-19-8-5-9-20-17/h2-9,12-13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate?
[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 339.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 52910331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).