(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C₉₆H₇₆N₁₂S₈+4 — CID 157212109

About (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 157212109) has the molecular formula C₉₆H₇₆N₁₂S₈+4 and a molecular weight of 1654.28 g/mol. Its IUPAC name is (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 157212109
• Molecular Formula: C₉₆H₇₆N₁₂S₈+4
• Molecular Weight: 1654.28 g/mol
• Exact Mass: 1652.41
• IUPAC Name: (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• SMILES: CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2cc[n+](C)cc2)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2ccc3ccccc3[n+]2C)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2cccc[n+]2C)Sc2cc(-c3nc4ccccc4s3)ccc21
• InChI: InChI=1S/2C26H20N3S2.2C22H18N3S2/c1-28-19(13-11-17-7-3-5-9-21(17)28)16-25-29(2)22-14-12-18(15-24(22)30-25)26-27-20-8-4-6-10-23(20)31-26;1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)30-25)26-27-20-8-4-6-10-23(20)31-26;1-24-12-6-5-7-16(24)14-21-25(2)18-11-10-15(13-20(18)26-21)22-23-17-8-3-4-9-19(17)27-22;1-24-11-9-15(10-12-24)13-21-25(2)18-8-7-16(14-20(18)26-21)22-23-17-5-3-4-6-19(17)27-22/h2*3-16H,1-2H3;2*3-14H,1-2H3/q4*+1
• InChIKey: ARZUSPRRDAZXRQ-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 80.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.28
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 157212109) is (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2cc[n+](C)cc2)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2ccc3ccccc3[n+]2C)Sc2cc(-c3nc4ccccc4s3)ccc21.CN1/C(=C/c2cccc[n+]2C)Sc2cc(-c3nc4ccccc4s3)ccc21.

What is the InChIKey of (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The InChIKey is ARZUSPRRDAZXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20N3S2.2C22H18N3S2/c1-28-19(13-11-17-7-3-5-9-21(17)28)16-25-29(2)22-14-12-18(15-24(22)30-25)26-27-20-8-4-6-10-23(20)31-26;1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)30-25)26-27-20-8-4-6-10-23(20)31-26;1-24-12-6-5-7-16(24)14-21-25(2)18-11-10-15(13-20(18)26-21)22-23-17-8-3-4-9-19(17)27-22;1-24-11-9-15(10-12-24)13-21-25(2)18-8-7-16(14-20(18)26-21)22-23-17-5-3-4-6-19(17)27-22/h2*3-16H,1-2H3;2*3-14H,1-2H3/q4*+1.

What are the key properties of (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 1654.28 g/mol, XLogP of 23.62, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;(2Z)-6-(1,3-benzothiazol-2-yl)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 157212109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157212109 — identifiers, structure, computed properties (public domain)

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