2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate

C23H24IN4O3S+ — CID 11599393

About 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate

2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate (PubChem CID 11599393) has the molecular formula C23H24IN4O3S+ and a molecular weight of 563.44 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate
• PubChem CID: 11599393
• Molecular Formula: C23H24IN4O3S+
• Molecular Weight: 563.44 g/mol
• Exact Mass: 563.06
• IUPAC Name: 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate
• SMILES: CCN(CC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCOC(=O)CI)c2nonc12
• InChI: InChI=1S/C23H24IN4O3S/c1-3-27(4-2)18-11-9-16(22-23(18)26-31-25-22)10-12-20-28(13-14-30-21(29)15-24)17-7-5-6-8-19(17)32-20/h5-12H,3-4,13-15H2,1-2H3/q+1
• InChIKey: FUGYBYFHGUZGTQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 72.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate?

The IUPAC name of 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate (CID 11599393) is 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate.

What is the SMILES notation for 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate?

The canonical SMILES for 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate is CCN(CC)c1ccc(/C=C/c2sc3ccccc3[n+]2CCOC(=O)CI)c2nonc12.

What is the InChIKey of 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate?

The InChIKey is FUGYBYFHGUZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN4O3S/c1-3-27(4-2)18-11-9-16(22-23(18)26-31-25-22)10-12-20-28(13-14-30-21(29)15-24)17-7-5-6-8-19(17)32-20/h5-12H,3-4,13-15H2,1-2H3/q+1.

What are the key properties of 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate?

2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate has a molecular weight of 563.44 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4-(diethylamino)-2,1,3-benzoxadiazol-7-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl 2-iodoacetate is sourced from PubChem (CID 11599393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).