(2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide

C22H24IN3OS3 — CID 159634739

About (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide

(2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 159634739) has the molecular formula C22H24IN3OS3 and a molecular weight of 569.56 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 159634739
• Molecular Formula: C22H24IN3OS3
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.01
• IUPAC Name: (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide
• SMILES: CCN1C(C)=CS/C1=C\C=c1\s/c(=C/c2sc3ccccc3[n+]2C)n(CC)c1=O.[I-]
• InChI: InChI=1S/C22H24N3OS3.HI/c1-5-24-15(3)14-27-19(24)12-11-18-22(26)25(6-2)21(29-18)13-20-23(4)16-9-7-8-10-17(16)28-20;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1/b18-11+,19-12-
• InChIKey: NYWPWHSUGBBVDL-JJLVRORFSA-M
• XLogP: 0.35
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide (CID 159634739) is (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide.

What is the SMILES notation for (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The canonical SMILES for (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is CCN1C(C)=CS/C1=C\C=c1\s/c(=C/c2sc3ccccc3[n+]2C)n(CC)c1=O.[I-].

What is the InChIKey of (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

The InChIKey is NYWPWHSUGBBVDL-JJLVRORFSA-M. The full InChI is InChI=1S/C22H24N3OS3.HI/c1-5-24-15(3)14-27-19(24)12-11-18-22(26)25(6-2)21(29-18)13-20-23(4)16-9-7-8-10-17(16)28-20;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1/b18-11+,19-12-;.

What are the key properties of (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide?

(2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 569.56 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)ethylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 159634739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).