(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole

C44H40N6OS+2 — CID 58301315

About (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole

(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole (PubChem CID 58301315) has the molecular formula C44H40N6OS+2 and a molecular weight of 700.91 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
• PubChem CID: 58301315
• Molecular Formula: C44H40N6OS+2
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.30
• IUPAC Name: (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
• SMILES: CN1/C(=C\c2cc[n+](-c3ccccc3)c(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)cc[n+]4-c4ccccc4)CC3)c2)Oc2ccccc21
• InChI: InChI=1S/C44H40N6OS/c1-45-37-17-9-11-19-39(37)51-43(45)31-33-21-23-49(35-13-5-3-6-14-35)41(29-33)47-25-27-48(28-26-47)42-30-34(22-24-50(42)36-15-7-4-8-16-36)32-44-46(2)38-18-10-12-20-40(38)52-44/h3-24,29-32H,25-28H2,1-2H3/q+2
• InChIKey: RYJTWFLEJZUDQX-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 29.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	7.93
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 (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The IUPAC name of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole (CID 58301315) is (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole.

What is the SMILES notation for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The canonical SMILES for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole is CN1/C(=C\c2cc[n+](-c3ccccc3)c(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)cc[n+]4-c4ccccc4)CC3)c2)Oc2ccccc21.

What is the InChIKey of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

The InChIKey is RYJTWFLEJZUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6OS/c1-45-37-17-9-11-19-39(37)51-43(45)31-33-21-23-49(35-13-5-3-6-14-35)41(29-33)47-25-27-48(28-26-47)42-30-34(22-24-50(42)36-15-7-4-8-16-36)32-44-46(2)38-18-10-12-20-40(38)52-44/h3-24,29-32H,25-28H2,1-2H3/q+2.

What are the key properties of (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole?

(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole has a molecular weight of 700.91 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 58301315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).