2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol

C27H24IN2O3S+ — CID 70277685

About 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol

2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol (PubChem CID 70277685) has the molecular formula C27H24IN2O3S+ and a molecular weight of 583.47 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol.

Molecular Properties

• Compound Name: 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol
• PubChem CID: 70277685
• Molecular Formula: C27H24IN2O3S+
• Molecular Weight: 583.47 g/mol
• Exact Mass: 583.05
• IUPAC Name: 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol
• SMILES: COc1cc2c(cc1OC)N(CC(O)I)C(=Cc1cc[n+](-c3ccccc3)c3ccccc13)S2
• InChI: InChI=1S/C27H24IN2O3S/c1-32-23-15-22-25(16-24(23)33-2)34-27(30(22)17-26(28)31)14-18-12-13-29(19-8-4-3-5-9-19)21-11-7-6-10-20(18)21/h3-16,26,31H,17H2,1-2H3/q+1
• InChIKey: DUWAYLNAMUBYEH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 45.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?

The IUPAC name of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol (CID 70277685) is 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol.

What is the SMILES notation for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?

The canonical SMILES for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol is COc1cc2c(cc1OC)N(CC(O)I)C(=Cc1cc[n+](-c3ccccc3)c3ccccc13)S2.

What is the InChIKey of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?

The InChIKey is DUWAYLNAMUBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IN2O3S/c1-32-23-15-22-25(16-24(23)33-2)34-27(30(22)17-26(28)31)14-18-12-13-29(19-8-4-3-5-9-19)21-11-7-6-10-20(18)21/h3-16,26,31H,17H2,1-2H3/q+1.

What are the key properties of 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol?

2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol has a molecular weight of 583.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-dimethoxy-2-[(1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]-1-iodoethanol is sourced from PubChem (CID 70277685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).