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

C26H24IN3OS2 — CID 162649108

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

(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 162649108) has the molecular formula C26H24IN3OS2 and a molecular weight of 585.54 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 162649108
• Molecular Formula: C26H24IN3OS2
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.04
• IUPAC Name: (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide
• SMILES: CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)c(-c2ccccc2)c1.[I-]
• InChI: InChI=1S/C26H24N3OS2.HI/c1-4-29-23(17-18-14-15-27(2)21(16-18)19-10-6-5-7-11-19)32-24(25(29)30)26-28(3)20-12-8-9-13-22(20)31-26;/h5-17H,4H2,1-3H3;1H/q+1;/p-1/b26-24+
• InChIKey: NMXMXTIZLQNDHB-DVNIKIMTSA-M
• XLogP: 0.56
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide (CID 162649108) is (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide.

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

The canonical SMILES for (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](C)c(-c2ccccc2)c1.[I-].

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

The InChIKey is NMXMXTIZLQNDHB-DVNIKIMTSA-M. The full InChI is InChI=1S/C26H24N3OS2.HI/c1-4-29-23(17-18-14-15-27(2)21(16-18)19-10-6-5-7-11-19)32-24(25(29)30)26-28(3)20-12-8-9-13-22(20)31-26;/h5-17H,4H2,1-3H3;1H/q+1;/p-1/b26-24+;.

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

(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 585.54 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 162649108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).