(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

C21H19F3N3OS2+ — CID 118642606

About (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one

(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 118642606) has the molecular formula C21H19F3N3OS2+ and a molecular weight of 450.53 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 118642606
• Molecular Formula: C21H19F3N3OS2+
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.09
• IUPAC Name: (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C2\Sc3c(cccc3C(F)(F)F)N2C)s/c1=C\c1cccc[n+]1C
• InChI: InChI=1S/C21H19F3N3OS2/c1-4-27-16(12-13-8-5-6-11-25(13)2)29-18(19(27)28)20-26(3)15-10-7-9-14(17(15)30-20)21(22,23)24/h5-12H,4H2,1-3H3/q+1/b20-18+
• InChIKey: KJUXYHBKUIGEGK-CZIZESTLSA-N
• XLogP: 2.91
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	2.91
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)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one (CID 118642606) is (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3c(cccc3C(F)(F)F)N2C)s/c1=C\c1cccc[n+]1C.

What is the InChIKey of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

The InChIKey is KJUXYHBKUIGEGK-CZIZESTLSA-N. The full InChI is InChI=1S/C21H19F3N3OS2/c1-4-27-16(12-13-8-5-6-11-25(13)2)29-18(19(27)28)20-26(3)15-10-7-9-14(17(15)30-20)21(22,23)24/h5-12H,4H2,1-3H3/q+1/b20-18+.

What are the key properties of (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one?

(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 450.53 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-[3-methyl-7-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118642606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).