3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile

C14H12N2OS — CID 112645130

IUPAC3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
SMILESCC(=O)C(C#N)(Cc1cncs1)c1ccccc1
InChIInChI=1S/C14H12N2OS/c1-11(17)14(9-15,7-13-8-16-10-18-13)12-5-3-2-4-6-12/h2-6,8,10H,7H2,1H3
InChIKeyUFMIRWOCNLRMTG-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.74
Rot. Bonds4

About 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile

3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile (PubChem CID 112645130) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile.

Molecular Properties

Compound Name3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
PubChem CID112645130
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
SMILESCC(=O)C(C#N)(Cc1cncs1)c1ccccc1
InChIInChI=1S/C14H12N2OS/c1-11(17)14(9-15,7-13-8-16-10-18-13)12-5-3-2-4-6-12/h2-6,8,10H,7H2,1H3
InChIKeyUFMIRWOCNLRMTG-UHFFFAOYSA-N
XLogP2.74
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
2-phenyl-1-(1,3-thiazol-5-yl)butan-2-ol
CID 112641782
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
2-methyl-1-phenyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112641801
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 79698194
2,2-difluoro-3-(1,3-thiazol-5-yl)propanoic acid
CID 165462219
[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate
CID 99939473
1-phenyl-3-(1,3-thiazol-5-yl)propan-1-one
CID 112641235
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile?
The IUPAC name of 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile (CID 112645130) is 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile.
What is the SMILES notation for 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile?
The canonical SMILES for 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile is CC(=O)C(C#N)(Cc1cncs1)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile?
The InChIKey is UFMIRWOCNLRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-11(17)14(9-15,7-13-8-16-10-18-13)12-5-3-2-4-6-12/h2-6,8,10H,7H2,1H3.
What are the key properties of 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile?
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile has a molecular weight of 256.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile is sourced from PubChem (CID 112645130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).