2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile

C8H8N2OS — CID 57441007

IUPAC2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncc(C=O)s1
InChIInChI=1S/C8H8N2OS/c1-8(2,5-9)7-10-3-6(4-11)12-7/h3-4H,1-2H3
InChIKeyIVVXYSDKQBNZQB-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.76
Rot. Bonds2

About 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile

2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile (PubChem CID 57441007) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
PubChem CID57441007
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncc(C=O)s1
InChIInChI=1S/C8H8N2OS/c1-8(2,5-9)7-10-3-6(4-11)12-7/h3-4H,1-2H3
InChIKeyIVVXYSDKQBNZQB-UHFFFAOYSA-N
XLogP1.76
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.76
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-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile (CID 57441007) is 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile is CC(C)(C#N)c1ncc(C=O)s1.
What is the InChIKey of 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile?
The InChIKey is IVVXYSDKQBNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-8(2,5-9)7-10-3-6(4-11)12-7/h3-4H,1-2H3.
What are the key properties of 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile?
2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile has a molecular weight of 180.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 57441007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).