2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile

C21H16N4S — CID 44555478

IUPAC2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc2nc(/C=C/c3ccc(C=C(C#N)C#N)cc3)sc2c1
InChIInChI=1S/C21H16N4S/c1-25(2)18-8-9-19-20(12-18)26-21(24-19)10-7-15-3-5-16(6-4-15)11-17(13-22)14-23/h3-12H,1-2H3/b10-7+
InChIKeyVZJRHAXQMHTCSW-JXMROGBWSA-N
MW356.45 g/mol
LogP4.96
Rot. Bonds4

About 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile

2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 44555478) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
PubChem CID44555478
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCN(C)c1ccc2nc(/C=C/c3ccc(C=C(C#N)C#N)cc3)sc2c1
InChIInChI=1S/C21H16N4S/c1-25(2)18-8-9-19-20(12-18)26-21(24-19)10-7-15-3-5-16(6-4-15)11-17(13-22)14-23/h3-12H,1-2H3/b10-7+
InChIKeyVZJRHAXQMHTCSW-JXMROGBWSA-N
XLogP4.96
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile (CID 44555478) is 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile is CN(C)c1ccc2nc(/C=C/c3ccc(C=C(C#N)C#N)cc3)sc2c1.
What is the InChIKey of 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is VZJRHAXQMHTCSW-JXMROGBWSA-N. The full InChI is InChI=1S/C21H16N4S/c1-25(2)18-8-9-19-20(12-18)26-21(24-19)10-7-15-3-5-16(6-4-15)11-17(13-22)14-23/h3-12H,1-2H3/b10-7+.
What are the key properties of 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 356.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 44555478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).