2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile

C12H9N5OS — CID 15425577

IUPAC2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cnc(N2CCOCC2)s1
InChIInChI=1S/C12H9N5OS/c13-5-9(6-14)10(7-15)11-8-16-12(19-11)17-1-3-18-4-2-17/h8H,1-4H2
InChIKeyVQYVUKYQKWETCL-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.30
Rot. Bonds2

About 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile

2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 15425577) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
PubChem CID15425577
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1cnc(N2CCOCC2)s1
InChIInChI=1S/C12H9N5OS/c13-5-9(6-14)10(7-15)11-8-16-12(19-11)17-1-3-18-4-2-17/h8H,1-4H2
InChIKeyVQYVUKYQKWETCL-UHFFFAOYSA-N
XLogP1.30
TPSA96.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile 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-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile (CID 15425577) is 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1cnc(N2CCOCC2)s1.
What is the InChIKey of 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is VQYVUKYQKWETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c13-5-9(6-14)10(7-15)11-8-16-12(19-11)17-1-3-18-4-2-17/h8H,1-4H2.
What are the key properties of 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 271.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 15425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).