3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium

C58H54N6O2S2+4 — CID 163545027

About 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium

3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium (PubChem CID 163545027) has the molecular formula C58H54N6O2S2+4 and a molecular weight of 931.24 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium.

Molecular Properties

• Compound Name: 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium
• PubChem CID: 163545027
• Molecular Formula: C58H54N6O2S2+4
• Molecular Weight: 931.24 g/mol
• Exact Mass: 930.37
• IUPAC Name: 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium
• SMILES: Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-c1oc2ncccc2[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-c1sc2ncccc2[n+]1C
• InChI: InChI=1S/C15H14NO.C15H14NS.C14H13N2O.C14H13N2S/c2*1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;2*1-10-6-3-4-7-11(10)14-16(2)12-8-5-9-15-13(12)17-14/h2*3-10H,1-2H3;2*3-9H,1-2H3/q4*+1
• InChIKey: KMHMPMZDKVWWRV-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 67.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.24
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium?

The IUPAC name of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium (CID 163545027) is 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium.

What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium?

The canonical SMILES for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium is Cc1ccccc1-c1oc2ccccc2[n+]1C.Cc1ccccc1-c1oc2ncccc2[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-c1sc2ncccc2[n+]1C.

What is the InChIKey of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium?

The InChIKey is KMHMPMZDKVWWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO.C15H14NS.C14H13N2O.C14H13N2S/c2*1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;2*1-10-6-3-4-7-11(10)14-16(2)12-8-5-9-15-13(12)17-14/h2*3-10H,1-2H3;2*3-9H,1-2H3/q4*+1.

What are the key properties of 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium?

3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium has a molecular weight of 931.24 g/mol, XLogP of 12.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;1-methyl-2-(2-methylphenyl)-[1,3]oxazolo[5,4-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-[1,3]thiazolo[5,4-b]pyridin-1-ium is sourced from PubChem (CID 163545027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).