4-formyl-1,3-thiazole-2-carbonitrile

C5H2N2OS — CID 130056331

IUPAC4-formyl-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(C=O)cs1
InChIInChI=1S/C5H2N2OS/c6-1-5-7-4(2-8)3-9-5/h2-3H
InChIKeyYEAYRHLLYRWIEG-UHFFFAOYSA-N
MW138.15 g/mol
LogP0.83
Rot. Bonds1

About 4-formyl-1,3-thiazole-2-carbonitrile

4-formyl-1,3-thiazole-2-carbonitrile (PubChem CID 130056331) has the molecular formula C5H2N2OS and a molecular weight of 138.15 g/mol. Its IUPAC name is 4-formyl-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-formyl-1,3-thiazole-2-carbonitrile
PubChem CID130056331
Molecular FormulaC5H2N2OS
Molecular Weight138.15 g/mol
Exact Mass137.99
IUPAC Name4-formyl-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(C=O)cs1
InChIInChI=1S/C5H2N2OS/c6-1-5-7-4(2-8)3-9-5/h2-3H
InChIKeyYEAYRHLLYRWIEG-UHFFFAOYSA-N
XLogP0.83
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-formyl-1,3-thiazole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-formyl-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-formyl-1,3-thiazole-2-carbonitrile (CID 130056331) is 4-formyl-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-formyl-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-formyl-1,3-thiazole-2-carbonitrile is N#Cc1nc(C=O)cs1.
What is the InChIKey of 4-formyl-1,3-thiazole-2-carbonitrile?
The InChIKey is YEAYRHLLYRWIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2OS/c6-1-5-7-4(2-8)3-9-5/h2-3H.
What are the key properties of 4-formyl-1,3-thiazole-2-carbonitrile?
4-formyl-1,3-thiazole-2-carbonitrile has a molecular weight of 138.15 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 130056331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).