(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide

C25H27IN2S2 — CID 6433538

About (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide (PubChem CID 6433538) has the molecular formula C25H27IN2S2 and a molecular weight of 546.54 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide
• PubChem CID: 6433538
• Molecular Formula: C25H27IN2S2
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.07
• IUPAC Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C/C=C/C=C/c2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21.[I-]
• InChI: InChI=1S/C25H27N2S2.HI/c1-5-26-20-14-10-12-18(3)24(20)28-22(26)16-8-7-9-17-23-27(6-2)21-15-11-13-19(4)25(21)29-23;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: OHZXHINQSWUTCN-UHFFFAOYSA-M
• XLogP: 3.87
• 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	546.54
LogP ≤ 5	3.87
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 (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide (CID 6433538) is (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide is CCN1/C(=C/C=C/C=C/c2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide?

The InChIKey is OHZXHINQSWUTCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2S2.HI/c1-5-26-20-14-10-12-18(3)24(20)28-22(26)16-8-7-9-17-23-27(6-2)21-15-11-13-19(4)25(21)29-23;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide?

(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide has a molecular weight of 546.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 6433538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).