2-(2-oxo-1,3-thiazol-3-yl)acetonitrile

C5H4N2OS — CID 63312353

IUPAC2-(2-oxo-1,3-thiazol-3-yl)acetonitrile
SMILESN#CCn1ccsc1=O
InChIInChI=1S/C5H4N2OS/c6-1-2-7-3-4-9-5(7)8/h3-4H,2H2
InChIKeyJACJTNOUJOIRGA-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.43
Rot. Bonds1

About 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile

2-(2-oxo-1,3-thiazol-3-yl)acetonitrile (PubChem CID 63312353) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxo-1,3-thiazol-3-yl)acetonitrile
PubChem CID63312353
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name2-(2-oxo-1,3-thiazol-3-yl)acetonitrile
SMILESN#CCn1ccsc1=O
InChIInChI=1S/C5H4N2OS/c6-1-2-7-3-4-9-5(7)8/h3-4H,2H2
InChIKeyJACJTNOUJOIRGA-UHFFFAOYSA-N
XLogP0.43
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile?
The IUPAC name of 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile (CID 63312353) is 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile?
The canonical SMILES for 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile is N#CCn1ccsc1=O.
What is the InChIKey of 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile?
The InChIKey is JACJTNOUJOIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c6-1-2-7-3-4-9-5(7)8/h3-4H,2H2.
What are the key properties of 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile?
2-(2-oxo-1,3-thiazol-3-yl)acetonitrile has a molecular weight of 140.17 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-thiazol-3-yl)acetonitrile is sourced from PubChem (CID 63312353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).