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

C5H2N2OS — CID 45121784

IUPAC2-formyl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(C=O)n1
InChIInChI=1S/C5H2N2OS/c6-1-4-3-9-5(2-8)7-4/h2-3H
InChIKeyXRSRQCHHXRLPRU-UHFFFAOYSA-N
MW138.15 g/mol
LogP0.83
Rot. Bonds1

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

2-formyl-1,3-thiazole-4-carbonitrile (PubChem CID 45121784) has the molecular formula C5H2N2OS and a molecular weight of 138.15 g/mol. Its IUPAC name is 2-formyl-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-formyl-1,3-thiazole-4-carbonitrile
PubChem CID45121784
Molecular FormulaC5H2N2OS
Molecular Weight138.15 g/mol
Exact Mass137.99
IUPAC Name2-formyl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(C=O)n1
InChIInChI=1S/C5H2N2OS/c6-1-4-3-9-5(2-8)7-4/h2-3H
InChIKeyXRSRQCHHXRLPRU-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-formyl-1,3-thiazole-4-carbonitrile (CID 45121784) is 2-formyl-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-formyl-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-formyl-1,3-thiazole-4-carbonitrile is N#Cc1csc(C=O)n1.
What is the InChIKey of 2-formyl-1,3-thiazole-4-carbonitrile?
The InChIKey is XRSRQCHHXRLPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2OS/c6-1-4-3-9-5(2-8)7-4/h2-3H.
What are the key properties of 2-formyl-1,3-thiazole-4-carbonitrile?
2-formyl-1,3-thiazole-4-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 2-formyl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 45121784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).