5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile

C26H20N2O2S — CID 72505684

IUPAC5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile
SMILESCCN1C(=CC=CC=CC=C2OC(=O)C(C#N)=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C26H20N2O2S/c1-2-28-21-14-10-11-16-23(21)31-24(28)17-9-4-3-8-15-22-25(19-12-6-5-7-13-19)20(18-27)26(29)30-22/h3-17H,2H2,1H3
InChIKeyKILUQYQIJYEEKU-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.99
Rot. Bonds5

About 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile

5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile (PubChem CID 72505684) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile.

Molecular Properties

Compound Name5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile
PubChem CID72505684
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile
SMILESCCN1C(=CC=CC=CC=C2OC(=O)C(C#N)=C2c2ccccc2)Sc2ccccc21
InChIInChI=1S/C26H20N2O2S/c1-2-28-21-14-10-11-16-23(21)31-24(28)17-9-4-3-8-15-22-25(19-12-6-5-7-13-19)20(18-27)26(29)30-22/h3-17H,2H2,1H3
InChIKeyKILUQYQIJYEEKU-UHFFFAOYSA-N
XLogP5.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile?
The IUPAC name of 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile (CID 72505684) is 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile.
What is the SMILES notation for 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile?
The canonical SMILES for 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile is CCN1C(=CC=CC=CC=C2OC(=O)C(C#N)=C2c2ccccc2)Sc2ccccc21.
What is the InChIKey of 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile?
The InChIKey is KILUQYQIJYEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-2-28-21-14-10-11-16-23(21)31-24(28)17-9-4-3-8-15-22-25(19-12-6-5-7-13-19)20(18-27)26(29)30-22/h3-17H,2H2,1H3.
What are the key properties of 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile?
5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-2-oxo-4-phenylfuran-3-carbonitrile is sourced from PubChem (CID 72505684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).