deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C76H69FN12S7+2 — CID 158542871

About deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole

deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 158542871) has the molecular formula C76H69FN12S7+2 and a molecular weight of 1394.95 g/mol. Its IUPAC name is deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 158542871
• Molecular Formula: C76H69FN12S7+2
• Molecular Weight: 1394.95 g/mol
• Exact Mass: 1393.38
• IUPAC Name: deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• SMILES: Cc1cc[n+](C)cc1.Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.Cc1ccc2nc(-c3ccc4c(c3)S/C(=C\c3cc[n+](C)cc3)N4C)sc2c1.Cc1ccc2nc(-c3ccc4nc(N)sc4c3)sc2c1.[2H]CF.[H]/N=c1\sc2cc(-c3nc4ccc(C)cc4s3)ccc2n1C
• InChI: InChI=1S/C23H20N3S2.C16H13N3S2.C15H11N3S2.C14H12N2S.C7H10N.CH3F/c1-15-4-6-18-20(12-15)28-23(24-18)17-5-7-19-21(14-17)27-22(26(19)3)13-16-8-10-25(2)11-9-16;1-9-3-5-11-13(7-9)20-15(18-11)10-4-6-12-14(8-10)21-16(17)19(12)2;1-8-2-4-10-12(6-8)19-14(17-10)9-3-5-11-13(7-9)20-15(16)18-11;1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10;1-7-3-5-8(2)6-4-7;1-2/h4-14H,1-3H3;3-8,17H,1-2H3;2-7H,1H3,(H2,16,18);2-8H,15H2,1H3;3-6H,1-2H3;1H3/q+1;;;;+1;/b;17-16-;;;;/i;;;;;1D
• InChIKey: HOSXTUNCOPDUSE-OHOPMDNSSA-N
• XLogP: 19.66
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.95
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 158542871) is deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

What is the SMILES notation for deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The canonical SMILES for deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is Cc1cc[n+](C)cc1.Cc1ccc2nc(-c3ccc(N)cc3)sc2c1.Cc1ccc2nc(-c3ccc4c(c3)S/C(=C\c3cc[n+](C)cc3)N4C)sc2c1.Cc1ccc2nc(-c3ccc4nc(N)sc4c3)sc2c1.[2H]CF.[H]/N=c1\sc2cc(-c3nc4ccc(C)cc4s3)ccc2n1C.

What is the InChIKey of deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The InChIKey is HOSXTUNCOPDUSE-OHOPMDNSSA-N. The full InChI is InChI=1S/C23H20N3S2.C16H13N3S2.C15H11N3S2.C14H12N2S.C7H10N.CH3F/c1-15-4-6-18-20(12-15)28-23(24-18)17-5-7-19-21(14-17)27-22(26(19)3)13-16-8-10-25(2)11-9-16;1-9-3-5-11-13(7-9)20-15(18-11)10-4-6-12-14(8-10)21-16(17)19(12)2;1-8-2-4-10-12(6-8)19-14(17-10)9-3-5-11-13(7-9)20-15(16)18-11;1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10;1-7-3-5-8(2)6-4-7;1-2/h4-14H,1-3H3;3-8,17H,1-2H3;2-7H,1H3,(H2,16,18);2-8H,15H2,1H3;3-6H,1-2H3;1H3/q+1;;;;+1;/b;17-16-;;;;/i;;;;;1D.

What are the key properties of deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 1394.95 g/mol, XLogP of 19.66, 5 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;1,4-dimethylpyridin-1-ium;4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine;3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-imine;(2Z)-3-methyl-6-(6-methyl-1,3-benzothiazol-2-yl)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 158542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).