2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile

C26H19N3S — CID 6436715

IUPAC2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
SMILESCCN1/C(=C\C=C/C(=C(C#N)C#N)c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C26H19N3S/c1-2-29-25(30-24-16-15-20-11-6-7-12-23(20)26(24)29)14-8-13-22(21(17-27)18-28)19-9-4-3-5-10-19/h3-16H,2H2,1H3/b13-8-,25-14+
InChIKeyXWYXSKKLNWFZLO-FMEHMHBLSA-N
MW405.53 g/mol
LogP6.67
Rot. Bonds4

About 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile

2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile (PubChem CID 6436715) has the molecular formula C26H19N3S and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
PubChem CID6436715
Molecular FormulaC26H19N3S
Molecular Weight405.53 g/mol
Exact Mass405.13
IUPAC Name2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
SMILESCCN1/C(=C\C=C/C(=C(C#N)C#N)c2ccccc2)Sc2ccc3ccccc3c21
InChIInChI=1S/C26H19N3S/c1-2-29-25(30-24-16-15-20-11-6-7-12-23(20)26(24)29)14-8-13-22(21(17-27)18-28)19-9-4-3-5-10-19/h3-16H,2H2,1H3/b13-8-,25-14+
InChIKeyXWYXSKKLNWFZLO-FMEHMHBLSA-N
XLogP6.67
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile (CID 6436715) is 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile is CCN1/C(=C\C=C/C(=C(C#N)C#N)c2ccccc2)Sc2ccc3ccccc3c21.
What is the InChIKey of 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile?
The InChIKey is XWYXSKKLNWFZLO-FMEHMHBLSA-N. The full InChI is InChI=1S/C26H19N3S/c1-2-29-25(30-24-16-15-20-11-6-7-12-23(20)26(24)29)14-8-13-22(21(17-27)18-28)19-9-4-3-5-10-19/h3-16H,2H2,1H3/b13-8-,25-14+.
What are the key properties of 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile?
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile has a molecular weight of 405.53 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile is sourced from PubChem (CID 6436715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).