3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium

C58H44N12O4S4+8 — CID 157403747

About 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium

3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium (PubChem CID 157403747) has the molecular formula C58H44N12O4S4+8 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium
• PubChem CID: 157403747
• Molecular Formula: C58H44N12O4S4+8
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.24
• IUPAC Name: 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium
• SMILES: c1c[n+](-c2cncc(-[n+]3ccoc3)c2)co1.c1ccc(-c2cc(-[n+]3ccsc3)cc(-[n+]3ccsc3)c2)cc1.c1ccc2c(c1)sc[n+]2-c1cncc(-[n+]2csc3ccccc32)c1.c1nc(-[n+]2ccoc2)cc(-[n+]2ccoc2)n1
• InChI: InChI=1S/C19H13N3S2.C18H14N2S2.C11H9N3O2.C10H8N4O2/c1-3-7-18-16(5-1)21(12-23-18)14-9-15(11-20-10-14)22-13-24-19-8-4-2-6-17(19)22;1-2-4-15(5-3-1)16-10-17(19-6-8-21-13-19)12-18(11-16)20-7-9-22-14-20;1-3-15-8-13(1)10-5-11(7-12-6-10)14-2-4-16-9-14;1-3-15-7-13(1)9-5-10(12-6-11-9)14-2-4-16-8-14/h1-13H;1-14H;1-9H;1-8H/q4*+2
• InChIKey: BNLZGVYLWCKELT-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 135.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium?

The IUPAC name of 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium (CID 157403747) is 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium?

The canonical SMILES for 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium is c1c[n+](-c2cncc(-[n+]3ccoc3)c2)co1.c1ccc(-c2cc(-[n+]3ccsc3)cc(-[n+]3ccsc3)c2)cc1.c1ccc2c(c1)sc[n+]2-c1cncc(-[n+]2csc3ccccc32)c1.c1nc(-[n+]2ccoc2)cc(-[n+]2ccoc2)n1.

What is the InChIKey of 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium?

The InChIKey is BNLZGVYLWCKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S2.C18H14N2S2.C11H9N3O2.C10H8N4O2/c1-3-7-18-16(5-1)21(12-23-18)14-9-15(11-20-10-14)22-13-24-19-8-4-2-6-17(19)22;1-2-4-15(5-3-1)16-10-17(19-6-8-21-13-19)12-18(11-16)20-7-9-22-14-20;1-3-15-8-13(1)10-5-11(7-12-6-10)14-2-4-16-9-14;1-3-15-7-13(1)9-5-10(12-6-11-9)14-2-4-16-8-14/h1-13H;1-14H;1-9H;1-8H/q4*+2.

What are the key properties of 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium?

3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium has a molecular weight of 1101.34 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 157403747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).