2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile

C15H18N2OS — CID 47497260

IUPAC2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)=Cc1csc(C2CC2)n1
InChIInChI=1S/C15H18N2OS/c1-15(2,3)7-13(18)11(8-16)6-12-9-19-14(17-12)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3
InChIKeyHZIZROJCIYHISY-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.93
Rot. Bonds4

About 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile

2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 47497260) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile
PubChem CID47497260
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)=Cc1csc(C2CC2)n1
InChIInChI=1S/C15H18N2OS/c1-15(2,3)7-13(18)11(8-16)6-12-9-19-14(17-12)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3
InChIKeyHZIZROJCIYHISY-UHFFFAOYSA-N
XLogP3.93
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile (CID 47497260) is 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile is CC(C)(C)CC(=O)C(C#N)=Cc1csc(C2CC2)n1.
What is the InChIKey of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is HZIZROJCIYHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-15(2,3)7-13(18)11(8-16)6-12-9-19-14(17-12)10-4-5-10/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile?
2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 274.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 47497260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).