N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide

C27H19N6O3S+ — CID 67759479

About N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide

N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide (PubChem CID 67759479) has the molecular formula C27H19N6O3S+ and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide
• PubChem CID: 67759479
• Molecular Formula: C27H19N6O3S+
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-n2nc(-c3cccc4c3OCO4)n[n+]2-c2nc3c(ccc4ccccc43)s2)cc1
• InChI: InChI=1S/C27H18N6O3S/c1-16(34)28-18-10-12-19(13-11-18)32-30-26(21-7-4-8-22-25(21)36-15-35-22)31-33(32)27-29-24-20-6-3-2-5-17(20)9-14-23(24)37-27/h2-14H,15H2,1H3/p+1
• InChIKey: KHBZEPBZSDNWQL-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide (CID 67759479) is N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2nc(-c3cccc4c3OCO4)n[n+]2-c2nc3c(ccc4ccccc43)s2)cc1.

What is the InChIKey of N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide?

The InChIKey is KHBZEPBZSDNWQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H18N6O3S/c1-16(34)28-18-10-12-19(13-11-18)32-30-26(21-7-4-8-22-25(21)36-15-35-22)31-33(32)27-29-24-20-6-3-2-5-17(20)9-14-23(24)37-27/h2-14H,15H2,1H3/p+1.

What are the key properties of N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide?

N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide has a molecular weight of 507.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide is sourced from PubChem (CID 67759479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).