(2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C22H22N3OS2+ — CID 24766418

About (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

(2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 24766418) has the molecular formula C22H22N3OS2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 24766418
• Molecular Formula: C22H22N3OS2+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.12
• IUPAC Name: (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1=CS/C(=c2/s/c(=C\c3cccc[n+]3C)n(-c3ccc(C)cc3)c2=O)N1C
• InChI: InChI=1S/C22H22N3OS2/c1-15-8-10-17(11-9-15)25-19(13-18-7-5-6-12-23(18)3)28-20(21(25)26)22-24(4)16(2)14-27-22/h5-14H,1-4H3/q+1/b22-20+
• InChIKey: DIKIADKOAOSFNX-LSDHQDQOSA-N
• XLogP: 2.47
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	2.47
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 (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 24766418) is (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CC1=CS/C(=c2/s/c(=C\c3cccc[n+]3C)n(-c3ccc(C)cc3)c2=O)N1C.

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

The InChIKey is DIKIADKOAOSFNX-LSDHQDQOSA-N. The full InChI is InChI=1S/C22H22N3OS2/c1-15-8-10-17(11-9-15)25-19(13-18-7-5-6-12-23(18)3)28-20(21(25)26)22-24(4)16(2)14-27-22/h5-14H,1-4H3/q+1/b22-20+.

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

(2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 408.57 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-5-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-(4-methylphenyl)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 24766418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).