(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide

C24H21Cl2IN2S2 — CID 5469246

About (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide

(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide (PubChem CID 5469246) has the molecular formula C24H21Cl2IN2S2 and a molecular weight of 599.39 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide
• PubChem CID: 5469246
• Molecular Formula: C24H21Cl2IN2S2
• Molecular Weight: 599.39 g/mol
• Exact Mass: 597.96
• IUPAC Name: (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C/C#C/C(C)=C\c2sc3ccc(Cl)cc3[n+]2CC)Sc2ccc(Cl)cc21.[I-]
• InChI: InChI=1S/C24H21Cl2N2S2.HI/c1-4-27-19-14-17(25)9-11-21(19)29-23(27)8-6-7-16(3)13-24-28(5-2)20-15-18(26)10-12-22(20)30-24;/h8-15H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: DURWKAOGNKODAC-UHFFFAOYSA-M
• XLogP: 4.40
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.39
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide (CID 5469246) is (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide is CCN1/C(=C/C#C/C(C)=C\c2sc3ccc(Cl)cc3[n+]2CC)Sc2ccc(Cl)cc21.[I-].

What is the InChIKey of (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide?

The InChIKey is DURWKAOGNKODAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21Cl2N2S2.HI/c1-4-27-19-14-17(25)9-11-21(19)29-23(27)8-6-7-16(3)13-24-28(5-2)20-15-18(26)10-12-22(20)30-24;/h8-15H,4-5H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide?

(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide has a molecular weight of 599.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 5469246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).