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

C22H22N3OS2+ — CID 11577831

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

(2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 11577831) has the molecular formula C22H22N3OS2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 11577831
• Molecular Formula: C22H22N3OS2+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.12
• IUPAC Name: (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C
• InChI: InChI=1S/C22H22N3OS2/c1-4-25-21(15-16-9-7-8-14-23(16)2)28-19(22(25)26)12-13-20-24(3)17-10-5-6-11-18(17)27-20/h5-15H,4H2,1-3H3/q+1/b19-12-,20-13-
• InChIKey: FLPVSFJVXOTTRE-YXZJEIOKSA-N
• XLogP: 2.45
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	2.45
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,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 11577831) is (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1C.

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

The InChIKey is FLPVSFJVXOTTRE-YXZJEIOKSA-N. The full InChI is InChI=1S/C22H22N3OS2/c1-4-25-21(15-16-9-7-8-14-23(16)2)28-19(22(25)26)12-13-20-24(3)17-10-5-6-11-18(17)27-20/h5-15H,4H2,1-3H3/q+1/b19-12-,20-13-.

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

(2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 408.57 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-ethyl-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11577831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).