3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide

C22H23IN2O3S — CID 45379442

About 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide

3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide (PubChem CID 45379442) has the molecular formula C22H23IN2O3S and a molecular weight of 522.41 g/mol. Its IUPAC name is 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
• PubChem CID: 45379442
• Molecular Formula: C22H23IN2O3S
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.05
• IUPAC Name: 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
• SMILES: CC(=O)OCCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.[I-]
• InChI: InChI=1S/C22H23N2O3S.HI/c1-17(25)23(19-9-4-3-5-10-19)15-13-22-24(14-8-16-27-18(2)26)20-11-6-7-12-21(20)28-22;/h3-7,9-13,15H,8,14,16H2,1-2H3;1H/q+1;/p-1
• InChIKey: HRCCETUDWVNDEF-UHFFFAOYSA-M
• XLogP: 1.17
• TPSA: 50.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide?

The IUPAC name of 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide (CID 45379442) is 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide.

What is the SMILES notation for 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide?

The canonical SMILES for 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide is CC(=O)OCCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.[I-].

What is the InChIKey of 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide?

The InChIKey is HRCCETUDWVNDEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O3S.HI/c1-17(25)23(19-9-4-3-5-10-19)15-13-22-24(14-8-16-27-18(2)26)20-11-6-7-12-21(20)28-22;/h3-7,9-13,15H,8,14,16H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide?

3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide has a molecular weight of 522.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide is sourced from PubChem (CID 45379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).