(2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C25H22N3OS2+ — CID 23110784

About (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 23110784) has the molecular formula C25H22N3OS2+ and a molecular weight of 444.61 g/mol. Its IUPAC name is (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 23110784
• Molecular Formula: C25H22N3OS2+
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.12
• IUPAC Name: (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CN1/C(=c2/s/c(=C/c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21
• InChI: InChI=1S/C25H22N3OS2/c1-26-15-9-8-12-19(26)16-22-28(17-18-10-4-3-5-11-18)24(29)23(31-22)25-27(2)20-13-6-7-14-21(20)30-25/h3-16H,17H2,1-2H3/q+1/b25-23-
• InChIKey: GZMPETHWEWCINJ-BZZOAKBMSA-N
• XLogP: 2.92
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 23110784) is (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CN1/C(=c2/s/c(=C/c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21.

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

The InChIKey is GZMPETHWEWCINJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C25H22N3OS2/c1-26-15-9-8-12-19(26)16-22-28(17-18-10-4-3-5-11-18)24(29)23(31-22)25-27(2)20-13-6-7-14-21(20)30-25/h3-16H,17H2,1-2H3/q+1/b25-23-.

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

(2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.61 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 23110784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).