(2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine

C24H29N4S2+ — CID 177428063

About (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine

(2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine (PubChem CID 177428063) has the molecular formula C24H29N4S2+ and a molecular weight of 437.66 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine
• PubChem CID: 177428063
• Molecular Formula: C24H29N4S2+
• Molecular Weight: 437.66 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine
• SMILES: CCN1/C(=C/C(C)=C/c2sc3cc(NC)ccc3[n+]2CC)Sc2cc(NC)ccc21
• InChI: InChI=1S/C24H29N4S2/c1-6-27-19-10-8-17(25-4)14-21(19)29-23(27)12-16(3)13-24-28(7-2)20-11-9-18(26-5)15-22(20)30-24/h8-15,25-26H,6-7H2,1-5H3/q+1
• InChIKey: QFEJBDDCLBJLCU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 31.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine?

The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine (CID 177428063) is (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine.

What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine?

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

What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine?

The InChIKey is QFEJBDDCLBJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4S2/c1-6-27-19-10-8-17(25-4)14-21(19)29-23(27)12-16(3)13-24-28(7-2)20-11-9-18(26-5)15-22(20)30-24/h8-15,25-26H,6-7H2,1-5H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine?

(2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine has a molecular weight of 437.66 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 177428063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).