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

C25H19N4S2+ — CID 142158135

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

(E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile (PubChem CID 142158135) has the molecular formula C25H19N4S2+ and a molecular weight of 439.59 g/mol. Its IUPAC name is (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile
• PubChem CID: 142158135
• Molecular Formula: C25H19N4S2+
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.10
• IUPAC Name: (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile
• SMILES: CC(/C=C1/Nc2ccc(/C=C/C#N)cc2S1)=C\c1sc2cc(/C=C/C#N)ccc2[n+]1C
• InChI: InChI=1S/C25H18N4S2/c1-17(13-24-28-20-9-7-18(5-3-11-26)15-22(20)30-24)14-25-29(2)21-10-8-19(6-4-12-27)16-23(21)31-25/h3-10,13-16H,1-2H3/p+1/b5-3+,6-4+
• InChIKey: JXFXOQXMXCWLPH-GGWOSOGESA-O
• XLogP: 6.26
• TPSA: 63.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
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-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile (CID 142158135) is (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile is CC(/C=C1/Nc2ccc(/C=C/C#N)cc2S1)=C\c1sc2cc(/C=C/C#N)ccc2[n+]1C.

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

The InChIKey is JXFXOQXMXCWLPH-GGWOSOGESA-O. The full InChI is InChI=1S/C25H18N4S2/c1-17(13-24-28-20-9-7-18(5-3-11-26)15-22(20)30-24)14-25-29(2)21-10-8-19(6-4-12-27)16-23(21)31-25/h3-10,13-16H,1-2H3/p+1/b5-3+,6-4+.

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

(E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile has a molecular weight of 439.59 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2Z)-2-[(E)-3-[6-[(E)-2-cyanoethenyl]-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-3H-1,3-benzothiazol-6-yl]prop-2-enenitrile is sourced from PubChem (CID 142158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).