(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile

C28H26N4S2 — CID 89138511

IUPAC(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile
SMILESCCCCN1c2cc(/C=C/C#N)ccc2SC1/C=C(C)/C=C1\Nc2cc(/C=C/C#N)ccc2S1
InChIInChI=1S/C28H26N4S2/c1-3-4-15-32-24-19-22(8-6-14-30)10-12-26(24)34-28(32)17-20(2)16-27-31-23-18-21(7-5-13-29)9-11-25(23)33-27/h5-12,16-19,28,31H,3-4,15H2,1-2H3/b7-5+,8-6+,20-17+,27-16+
InChIKeyHLYKUXIJVPFICJ-WMYSOEGBSA-N
MW482.68 g/mol
LogP7.80
Rot. Bonds7

About (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile

(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile (PubChem CID 89138511) has the molecular formula C28H26N4S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile
PubChem CID89138511
Molecular FormulaC28H26N4S2
Molecular Weight482.68 g/mol
Exact Mass482.16
IUPAC Name(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile
SMILESCCCCN1c2cc(/C=C/C#N)ccc2SC1/C=C(C)/C=C1\Nc2cc(/C=C/C#N)ccc2S1
InChIInChI=1S/C28H26N4S2/c1-3-4-15-32-24-19-22(8-6-14-30)10-12-26(24)34-28(32)17-20(2)16-27-31-23-18-21(7-5-13-29)9-11-25(23)33-27/h5-12,16-19,28,31H,3-4,15H2,1-2H3/b7-5+,8-6+,20-17+,27-16+
InChIKeyHLYKUXIJVPFICJ-WMYSOEGBSA-N
XLogP7.80
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile (CID 89138511) is (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile is CCCCN1c2cc(/C=C/C#N)ccc2SC1/C=C(C)/C=C1\Nc2cc(/C=C/C#N)ccc2S1.
What is the InChIKey of (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile?
The InChIKey is HLYKUXIJVPFICJ-WMYSOEGBSA-N. The full InChI is InChI=1S/C28H26N4S2/c1-3-4-15-32-24-19-22(8-6-14-30)10-12-26(24)34-28(32)17-20(2)16-27-31-23-18-21(7-5-13-29)9-11-25(23)33-27/h5-12,16-19,28,31H,3-4,15H2,1-2H3/b7-5+,8-6+,20-17+,27-16+.
What are the key properties of (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile?
(E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile has a molecular weight of 482.68 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2E)-2-[(E)-3-[3-butyl-5-[(E)-2-cyanoethenyl]-2H-1,3-benzothiazol-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 89138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).