2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide

C22H17IN2S3 — CID 158121845

About 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide

2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide (PubChem CID 158121845) has the molecular formula C22H17IN2S3 and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

• Compound Name: 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide
• PubChem CID: 158121845
• Molecular Formula: C22H17IN2S3
• Molecular Weight: 532.50 g/mol
• Exact Mass: 531.96
• IUPAC Name: 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide
• SMILES: CC[n+]1c(/C=C/c2ccc(-c3ccc4ncsc4c3)s2)sc2ccccc21.[I-]
• InChI: InChI=1S/C22H17N2S3.HI/c1-2-24-18-5-3-4-6-20(18)27-22(24)12-9-16-8-11-19(26-16)15-7-10-17-21(13-15)25-14-23-17;/h3-14H,2H2,1H3;1H/q+1;/p-1
• InChIKey: QGJWRSAGAJJKHE-UHFFFAOYSA-M
• XLogP: 3.72
• TPSA: 16.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide?

The IUPAC name of 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide (CID 158121845) is 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide.

What is the SMILES notation for 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide?

The canonical SMILES for 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide is CC[n+]1c(/C=C/c2ccc(-c3ccc4ncsc4c3)s2)sc2ccccc21.[I-].

What is the InChIKey of 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide?

The InChIKey is QGJWRSAGAJJKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2S3.HI/c1-2-24-18-5-3-4-6-20(18)27-22(24)12-9-16-8-11-19(26-16)15-7-10-17-21(13-15)25-14-23-17;/h3-14H,2H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide?

2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 532.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 158121845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).