(E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile

C28H25N4S2+ — CID 10299545

About (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile

(E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile (PubChem CID 10299545) has the molecular formula C28H25N4S2+ and a molecular weight of 481.67 g/mol. Its IUPAC name is (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile
• PubChem CID: 10299545
• Molecular Formula: C28H25N4S2+
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.15
• IUPAC Name: (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile
• SMILES: CCN1/C(=C/C(C)=C/c2sc3cc(/C=C\C#N)ccc3[n+]2CC)Sc2cc(/C=C/C#N)ccc21
• InChI: InChI=1S/C28H25N4S2/c1-4-31-23-12-10-21(8-6-14-29)18-25(23)33-27(31)16-20(3)17-28-32(5-2)24-13-11-22(9-7-15-30)19-26(24)34-28/h6-13,16-19H,4-5H2,1-3H3/q+1/b8-6-,9-7+
• InChIKey: VHSBDLKLMKXUHF-MKKAVFGOSA-N
• XLogP: 7.16
• TPSA: 54.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile (CID 10299545) is (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile is CCN1/C(=C/C(C)=C/c2sc3cc(/C=C\C#N)ccc3[n+]2CC)Sc2cc(/C=C/C#N)ccc21.

What is the InChIKey of (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile?

The InChIKey is VHSBDLKLMKXUHF-MKKAVFGOSA-N. The full InChI is InChI=1S/C28H25N4S2/c1-4-31-23-12-10-21(8-6-14-29)18-25(23)33-27(31)16-20(3)17-28-32(5-2)24-13-11-22(9-7-15-30)19-26(24)34-28/h6-13,16-19H,4-5H2,1-3H3/q+1/b8-6-,9-7+.

What are the key properties of (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile?

(E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile has a molecular weight of 481.67 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2Z)-2-[(E)-3-[6-[(Z)-2-cyanoethenyl]-3-ethyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]prop-2-enenitrile is sourced from PubChem (CID 10299545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).