2-acetyl-1,3-thiazole-5-carbonitrile

C6H4N2OS — CID 18458088

IUPAC2-acetyl-1,3-thiazole-5-carbonitrile
SMILESCC(=O)c1ncc(C#N)s1
InChIInChI=1S/C6H4N2OS/c1-4(9)6-8-3-5(2-7)10-6/h3H,1H3
InChIKeyALGJCDFBBHOFKD-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.22
Rot. Bonds1

About 2-acetyl-1,3-thiazole-5-carbonitrile

2-acetyl-1,3-thiazole-5-carbonitrile (PubChem CID 18458088) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 2-acetyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-acetyl-1,3-thiazole-5-carbonitrile
PubChem CID18458088
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name2-acetyl-1,3-thiazole-5-carbonitrile
SMILESCC(=O)c1ncc(C#N)s1
InChIInChI=1S/C6H4N2OS/c1-4(9)6-8-3-5(2-7)10-6/h3H,1H3
InChIKeyALGJCDFBBHOFKD-UHFFFAOYSA-N
XLogP1.22
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-acetyl-1,3-thiazole-5-carbonitrile (CID 18458088) is 2-acetyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-acetyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-acetyl-1,3-thiazole-5-carbonitrile is CC(=O)c1ncc(C#N)s1.
What is the InChIKey of 2-acetyl-1,3-thiazole-5-carbonitrile?
The InChIKey is ALGJCDFBBHOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c1-4(9)6-8-3-5(2-7)10-6/h3H,1H3.
What are the key properties of 2-acetyl-1,3-thiazole-5-carbonitrile?
2-acetyl-1,3-thiazole-5-carbonitrile has a molecular weight of 152.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 18458088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).