3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide

C25H23BrN2O4S2 — CID 91869543

About 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide

3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide (PubChem CID 91869543) has the molecular formula C25H23BrN2O4S2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide.

Molecular Properties

• Compound Name: 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
• PubChem CID: 91869543
• Molecular Formula: C25H23BrN2O4S2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.03
• IUPAC Name: 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
• SMILES: O=C(O)CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CCC(=O)O)Sc2ccccc21.[Br-]
• InChI: InChI=1S/C25H22N2O4S2.BrH/c28-24(29)14-16-26-18-8-4-6-10-20(18)32-22(26)12-2-1-3-13-23-27(17-15-25(30)31)19-9-5-7-11-21(19)33-23;/h1-13H,14-17H2,(H-,28,29,30,31);1H
• InChIKey: FWQBVGXQBKLKPV-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide?

The IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide (CID 91869543) is 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide.

What is the SMILES notation for 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide?

The canonical SMILES for 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide is O=C(O)CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CCC(=O)O)Sc2ccccc21.[Br-].

What is the InChIKey of 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide?

The InChIKey is FWQBVGXQBKLKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S2.BrH/c28-24(29)14-16-26-18-8-4-6-10-20(18)32-22(26)12-2-1-3-13-23-27(17-15-25(30)31)19-9-5-7-11-21(19)33-23;/h1-13H,14-17H2,(H-,28,29,30,31);1H.

What are the key properties of 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide?

3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide has a molecular weight of 559.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide is sourced from PubChem (CID 91869543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).