2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C14H14N4OS — CID 3703525

IUPAC2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1cccc2nsnc12
InChIInChI=1S/C14H14N4OS/c1-14(2,3)13(19)9(7-15)8-16-10-5-4-6-11-12(10)18-20-17-11/h4-6,8,16H,1-3H3
InChIKeyQZOMZISEDDJTHO-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 3703525) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID3703525
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1cccc2nsnc12
InChIInChI=1S/C14H14N4OS/c1-14(2,3)13(19)9(7-15)8-16-10-5-4-6-11-12(10)18-20-17-11/h4-6,8,16H,1-3H3
InChIKeyQZOMZISEDDJTHO-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 3703525) is 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=CNc1cccc2nsnc12.
What is the InChIKey of 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is QZOMZISEDDJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-14(2,3)13(19)9(7-15)8-16-10-5-4-6-11-12(10)18-20-17-11/h4-6,8,16H,1-3H3.
What are the key properties of 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 286.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 3703525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).