3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide

C27H27BrN2O2S — CID 88731801

About 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide

3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide (PubChem CID 88731801) has the molecular formula C27H27BrN2O2S and a molecular weight of 523.50 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide
• PubChem CID: 88731801
• Molecular Formula: C27H27BrN2O2S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 522.10
• IUPAC Name: 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide
• SMILES: CC[n+]1ccc(/C=C/C=C/C=C2/Sc3cc(C)ccc3N2CCC(=O)O)c2ccccc21.[Br-]
• InChI: InChI=1S/C27H26N2O2S.BrH/c1-3-28-17-15-21(22-10-7-8-11-23(22)28)9-5-4-6-12-26-29(18-16-27(30)31)24-14-13-20(2)19-25(24)32-26;/h4-15,17,19H,3,16,18H2,1-2H3;1H
• InChIKey: PIHLFQABXVCCTG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', '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 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide?

The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide (CID 88731801) is 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide?

The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide is CC[n+]1ccc(/C=C/C=C/C=C2/Sc3cc(C)ccc3N2CCC(=O)O)c2ccccc21.[Br-].

What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide?

The InChIKey is PIHLFQABXVCCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S.BrH/c1-3-28-17-15-21(22-10-7-8-11-23(22)28)9-5-4-6-12-26-29(18-16-27(30)31)24-14-13-20(2)19-25(24)32-26;/h4-15,17,19H,3,16,18H2,1-2H3;1H.

What are the key properties of 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide?

3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide has a molecular weight of 523.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid bromide is sourced from PubChem (CID 88731801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).