5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole

C20H19N2OS2+ — CID 4205753

About 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole

5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole (PubChem CID 4205753) has the molecular formula C20H19N2OS2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
• PubChem CID: 4205753
• Molecular Formula: C20H19N2OS2+
• Molecular Weight: 367.52 g/mol
• Exact Mass: 367.09
• IUPAC Name: 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
• SMILES: C=CCN1C(=Cc2sc3ccccc3[n+]2C)Sc2ccc(OC)cc21
• InChI: InChI=1S/C20H19N2OS2/c1-4-11-22-16-12-14(23-3)9-10-18(16)25-20(22)13-19-21(2)15-7-5-6-8-17(15)24-19/h4-10,12-13H,1,11H2,2-3H3/q+1
• InChIKey: JIIDNQMQMUMMHC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?

The IUPAC name of 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole (CID 4205753) is 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole.

What is the SMILES notation for 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?

The canonical SMILES for 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole is C=CCN1C(=Cc2sc3ccccc3[n+]2C)Sc2ccc(OC)cc21.

What is the InChIKey of 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?

The InChIKey is JIIDNQMQMUMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2OS2/c1-4-11-22-16-12-14(23-3)9-10-18(16)25-20(22)13-19-21(2)15-7-5-6-8-17(15)24-19/h4-10,12-13H,1,11H2,2-3H3/q+1.

What are the key properties of 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole?

5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole has a molecular weight of 367.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole is sourced from PubChem (CID 4205753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).