6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid

C28H29N2O2S2+ — CID 20737271

About 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid

6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 20737271) has the molecular formula C28H29N2O2S2+ and a molecular weight of 489.69 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• PubChem CID: 20737271
• Molecular Formula: C28H29N2O2S2+
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.17
• IUPAC Name: 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• SMILES: C[n+]1c(/C=C/C=C/C=C/C=C2\Sc3ccccc3N2CCCCCC(=O)O)sc2ccccc21
• InChI: InChI=1S/C28H28N2O2S2/c1-29-22-14-9-11-16-24(22)33-26(29)18-6-3-2-4-7-19-27-30(21-13-5-8-20-28(31)32)23-15-10-12-17-25(23)34-27/h2-4,6-7,9-12,14-19H,5,8,13,20-21H2,1H3/p+1
• InChIKey: FYSMWHJJXMSWNJ-UHFFFAOYSA-O
• XLogP: 6.95
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid (CID 20737271) is 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid is C[n+]1c(/C=C/C=C/C=C/C=C2\Sc3ccccc3N2CCCCCC(=O)O)sc2ccccc21.

What is the InChIKey of 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The InChIKey is FYSMWHJJXMSWNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O2S2/c1-29-22-14-9-11-16-24(22)33-26(29)18-6-3-2-4-7-19-27-30(21-13-5-8-20-28(31)32)23-15-10-12-17-25(23)34-27/h2-4,6-7,9-12,14-19H,5,8,13,20-21H2,1H3/p+1.

What are the key properties of 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 489.69 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 20737271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).