6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide

C23H21Cl2IN2S2 — CID 26769

About 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide

6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide (PubChem CID 26769) has the molecular formula C23H21Cl2IN2S2 and a molecular weight of 587.38 g/mol. Its IUPAC name is 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
• PubChem CID: 26769
• Molecular Formula: C23H21Cl2IN2S2
• Molecular Weight: 587.38 g/mol
• Exact Mass: 585.96
• IUPAC Name: 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
• SMILES: CCN1C(=CC=CC=Cc2sc3cc(Cl)ccc3[n+]2CC)Sc2cc(Cl)ccc21.[I-]
• InChI: InChI=1S/C23H21Cl2N2S2.HI/c1-3-26-18-12-10-16(24)14-20(18)28-22(26)8-6-5-7-9-23-27(4-2)19-13-11-17(25)15-21(19)29-23;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: BHVTYZJCMZEPLO-UHFFFAOYSA-M
• XLogP: 4.56
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.38
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The IUPAC name of 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide (CID 26769) is 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide.

What is the SMILES notation for 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The canonical SMILES for 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide is CCN1C(=CC=CC=Cc2sc3cc(Cl)ccc3[n+]2CC)Sc2cc(Cl)ccc21.[I-].

What is the InChIKey of 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The InChIKey is BHVTYZJCMZEPLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21Cl2N2S2.HI/c1-3-26-18-12-10-16(24)14-20(18)28-22(26)8-6-5-7-9-23-27(4-2)19-13-11-17(25)15-21(19)29-23;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide has a molecular weight of 587.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 26769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).