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

C26H22N3OS3+ — CID 135458056

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

(2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135458056) has the molecular formula C26H22N3OS3+ and a molecular weight of 488.68 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135458056
• Molecular Formula: C26H22N3OS3+
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.09
• IUPAC Name: (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1sc2ccccc2[n+]1C
• InChI: InChI=1S/C26H22N3OS3/c1-4-29-22(15-21-27(2)18-11-7-8-12-19(18)31-21)33-24(25(29)30)26-28(3)23-17-10-6-5-9-16(17)13-14-20(23)32-26/h5-15H,4H2,1-3H3/q+1/b26-24+
• InChIKey: PCTBJLZYAPRJTK-SHHOIMCASA-N
• XLogP: 4.26
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135458056) is (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1sc2ccccc2[n+]1C.

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

The InChIKey is PCTBJLZYAPRJTK-SHHOIMCASA-N. The full InChI is InChI=1S/C26H22N3OS3/c1-4-29-22(15-21-27(2)18-11-7-8-12-19(18)31-21)33-24(25(29)30)26-28(3)23-17-10-6-5-9-16(17)13-14-20(23)32-26/h5-15H,4H2,1-3H3/q+1/b26-24+.

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

(2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 488.68 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135458056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).