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

C12H8ClN5OS — CID 15425578

IUPAC2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1Cl
InChIInChI=1S/C12H8ClN5OS/c13-11-10(9(7-16)8(5-14)6-15)20-12(17-11)18-1-3-19-4-2-18/h1-4H2
InChIKeyPSWXNWXGJVQZJG-UHFFFAOYSA-N
MW305.75 g/mol
LogP1.96
Rot. Bonds2

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

2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 15425578) has the molecular formula C12H8ClN5OS and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
PubChem CID15425578
Molecular FormulaC12H8ClN5OS
Molecular Weight305.75 g/mol
Exact Mass305.01
IUPAC Name2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1Cl
InChIInChI=1S/C12H8ClN5OS/c13-11-10(9(7-16)8(5-14)6-15)20-12(17-11)18-1-3-19-4-2-18/h1-4H2
InChIKeyPSWXNWXGJVQZJG-UHFFFAOYSA-N
XLogP1.96
TPSA96.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile (CID 15425578) is 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1Cl.
What is the InChIKey of 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is PSWXNWXGJVQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5OS/c13-11-10(9(7-16)8(5-14)6-15)20-12(17-11)18-1-3-19-4-2-18/h1-4H2.
What are the key properties of 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile?
2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 305.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 15425578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).