2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile

C8H8ClN3OS — CID 12742086

IUPAC2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile
SMILESCN(C)c1ncc(C(=O)C(Cl)C#N)s1
InChIInChI=1S/C8H8ClN3OS/c1-12(2)8-11-4-6(14-8)7(13)5(9)3-10/h4-5H,1-2H3
InChIKeyARZQCPWYILKVOV-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.52
Rot. Bonds3

About 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile

2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile (PubChem CID 12742086) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile
PubChem CID12742086
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile
SMILESCN(C)c1ncc(C(=O)C(Cl)C#N)s1
InChIInChI=1S/C8H8ClN3OS/c1-12(2)8-11-4-6(14-8)7(13)5(9)3-10/h4-5H,1-2H3
InChIKeyARZQCPWYILKVOV-UHFFFAOYSA-N
XLogP1.52
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile 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 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The IUPAC name of 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile (CID 12742086) is 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile is CN(C)c1ncc(C(=O)C(Cl)C#N)s1.
What is the InChIKey of 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The InChIKey is ARZQCPWYILKVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c1-12(2)8-11-4-6(14-8)7(13)5(9)3-10/h4-5H,1-2H3.
What are the key properties of 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile?
2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile has a molecular weight of 229.69 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 12742086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).