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

C26H24N3OS2+ — CID 139940516

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

3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 139940516) has the molecular formula C26H24N3OS2+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 139940516
• Molecular Formula: C26H24N3OS2+
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.14
• IUPAC Name: 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CC[n+]1ccccc1C=c1sc(=C2Sc3ccccc3N2C)c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C26H24N3OS2/c1-3-28-16-10-9-13-20(28)17-23-29(18-19-11-5-4-6-12-19)25(30)24(32-23)26-27(2)21-14-7-8-15-22(21)31-26/h4-17H,3,18H2,1-2H3/q+1
• InChIKey: DDQAYHBXWPZOCE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	3.40
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 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 139940516) is 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CC[n+]1ccccc1C=c1sc(=C2Sc3ccccc3N2C)c(=O)n1Cc1ccccc1.

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

The InChIKey is DDQAYHBXWPZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N3OS2/c1-3-28-16-10-9-13-20(28)17-23-29(18-19-11-5-4-6-12-19)25(30)24(32-23)26-27(2)21-14-7-8-15-22(21)31-26/h4-17H,3,18H2,1-2H3/q+1.

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

3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 458.63 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 139940516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).