2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide

C24H27BrN2O2S2 — CID 57349358

About 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide

2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide (PubChem CID 57349358) has the molecular formula C24H27BrN2O2S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide.

Molecular Properties

• Compound Name: 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide
• PubChem CID: 57349358
• Molecular Formula: C24H27BrN2O2S2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide
• SMILES: CC(=Cc1sc2ccc(C)cc2[n+]1CCO)C=C1Sc2ccc(C)cc2N1CCO.[Br-]
• InChI: InChI=1S/C24H27N2O2S2.BrH/c1-16-4-6-21-19(12-16)25(8-10-27)23(29-21)14-18(3)15-24-26(9-11-28)20-13-17(2)5-7-22(20)30-24;/h4-7,12-15,27-28H,8-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: RJBLPGNHGXGINV-UHFFFAOYSA-M
• XLogP: 1.65
• TPSA: 47.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	1.65
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 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide?

The IUPAC name of 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide (CID 57349358) is 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide.

What is the SMILES notation for 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide?

The canonical SMILES for 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide is CC(=Cc1sc2ccc(C)cc2[n+]1CCO)C=C1Sc2ccc(C)cc2N1CCO.[Br-].

What is the InChIKey of 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide?

The InChIKey is RJBLPGNHGXGINV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O2S2.BrH/c1-16-4-6-21-19(12-16)25(8-10-27)23(29-21)14-18(3)15-24-26(9-11-28)20-13-17(2)5-7-22(20)30-24;/h4-7,12-15,27-28H,8-11H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide?

2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide has a molecular weight of 519.53 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-(2-hydroxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide is sourced from PubChem (CID 57349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).