(2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

C26H23F3N3OS3+ — CID 144692897

About (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

(2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 144692897) has the molecular formula C26H23F3N3OS3+ and a molecular weight of 546.69 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
• PubChem CID: 144692897
• Molecular Formula: C26H23F3N3OS3+
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.09
• IUPAC Name: (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
• SMILES: C=C1/C(=C2\Sc3cc(OC(F)(F)F)ccc3N2C)S/C(=C\c2scc[n+]2Cc2ccccc2)N1CC
• InChI: InChI=1S/C26H23F3N3OS3/c1-4-32-17(2)24(25-30(3)20-11-10-19(14-21(20)35-25)33-26(27,28)29)36-23(32)15-22-31(12-13-34-22)16-18-8-6-5-7-9-18/h5-15H,2,4,16H2,1,3H3/q+1/b25-24+
• InChIKey: HXBRGSPPHYZDSE-OCOZRVBESA-N
• XLogP: 7.27
• TPSA: 19.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?

The IUPAC name of (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (CID 144692897) is (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.

What is the SMILES notation for (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?

The canonical SMILES for (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole is C=C1/C(=C2\Sc3cc(OC(F)(F)F)ccc3N2C)S/C(=C\c2scc[n+]2Cc2ccccc2)N1CC.

What is the InChIKey of (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?

The InChIKey is HXBRGSPPHYZDSE-OCOZRVBESA-N. The full InChI is InChI=1S/C26H23F3N3OS3/c1-4-32-17(2)24(25-30(3)20-11-10-19(14-21(20)35-25)33-26(27,28)29)36-23(32)15-22-31(12-13-34-22)16-18-8-6-5-7-9-18/h5-15H,2,4,16H2,1,3H3/q+1/b25-24+.

What are the key properties of (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole?

(2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 546.69 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 144692897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).