3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide

C25H29IN2S2 — CID 53425631

About 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide

3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide (PubChem CID 53425631) has the molecular formula C25H29IN2S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide
• PubChem CID: 53425631
• Molecular Formula: C25H29IN2S2
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.08
• IUPAC Name: 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide
• SMILES: CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1Sc2ccc(C)cc2N1CC.[I-]
• InChI: InChI=1S/C25H29N2S2.HI/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1
• InChIKey: BWTPJFDPMNWMCH-UHFFFAOYSA-M
• XLogP: 4.10
• 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	548.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide?

The IUPAC name of 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide (CID 53425631) is 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide.

What is the SMILES notation for 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide?

The canonical SMILES for 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide is CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1Sc2ccc(C)cc2N1CC.[I-].

What is the InChIKey of 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide?

The InChIKey is BWTPJFDPMNWMCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2S2.HI/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide?

3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide has a molecular weight of 548.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 53425631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).