3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile

C14H14N2OS — CID 64536367

IUPAC3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile
SMILESCc1sc(=O)n(CC(C#N)c2ccccc2)c1C
InChIInChI=1S/C14H14N2OS/c1-10-11(2)18-14(17)16(10)9-13(8-15)12-6-4-3-5-7-12/h3-7,13H,9H2,1-2H3
InChIKeyJNJZZKYZHGRVMB-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.83
Rot. Bonds3

About 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile

3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile (PubChem CID 64536367) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile
PubChem CID64536367
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile
SMILESCc1sc(=O)n(CC(C#N)c2ccccc2)c1C
InChIInChI=1S/C14H14N2OS/c1-10-11(2)18-14(17)16(10)9-13(8-15)12-6-4-3-5-7-12/h3-7,13H,9H2,1-2H3
InChIKeyJNJZZKYZHGRVMB-UHFFFAOYSA-N
XLogP2.83
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
CID 79366036
N-(2-amino-2-phenylethyl)-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 119527916
3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile
CID 64535776
ethane;2-phenylbutanenitrile
CID 91343198
3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
CID 64536564
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
CID 104967466
3-[2-hydroxy-3-(methylamino)propyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63312953
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537353
3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537557
3-hydroxy-2-phenylpropanenitrile
CID 11008065
3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile
CID 64535956

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile (CID 64536367) is 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile is Cc1sc(=O)n(CC(C#N)c2ccccc2)c1C.
What is the InChIKey of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile?
The InChIKey is JNJZZKYZHGRVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-11(2)18-14(17)16(10)9-13(8-15)12-6-4-3-5-7-12/h3-7,13H,9H2,1-2H3.
What are the key properties of 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile?
3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile has a molecular weight of 258.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).