2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

C11H9ClN4OS — CID 15425570

IUPAC2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sc(N2CCOCC2)nc1Cl
InChIInChI=1S/C11H9ClN4OS/c12-10-9(5-8(6-13)7-14)18-11(15-10)16-1-3-17-4-2-16/h5H,1-4H2
InChIKeyCSKKQDZAKCYMIO-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.06
Rot. Bonds2

About 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 15425570) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
PubChem CID15425570
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sc(N2CCOCC2)nc1Cl
InChIInChI=1S/C11H9ClN4OS/c12-10-9(5-8(6-13)7-14)18-11(15-10)16-1-3-17-4-2-16/h5H,1-4H2
InChIKeyCSKKQDZAKCYMIO-UHFFFAOYSA-N
XLogP2.06
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (CID 15425570) is 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1sc(N2CCOCC2)nc1Cl.
What is the InChIKey of 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is CSKKQDZAKCYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c12-10-9(5-8(6-13)7-14)18-11(15-10)16-1-3-17-4-2-16/h5H,1-4H2.
What are the key properties of 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 280.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 15425570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).