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

C21H21F3N3S3+ — CID 90385345

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

(2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 90385345) has the molecular formula C21H21F3N3S3+ and a molecular weight of 468.62 g/mol. Its IUPAC name is (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole
• PubChem CID: 90385345
• Molecular Formula: C21H21F3N3S3+
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.08
• IUPAC Name: (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole
• SMILES: C=C1/C(=C2\Sc3cc(C(F)(F)F)ccc3N2C)S/C(=C\c2scc[n+]2CC)N1CC
• InChI: InChI=1S/C21H21F3N3S3/c1-5-26-9-10-28-17(26)12-18-27(6-2)13(3)19(30-18)20-25(4)15-8-7-14(21(22,23)24)11-16(15)29-20/h7-12H,3,5-6H2,1-2,4H3/q+1/b20-19+
• InChIKey: QOGNZKYFEAIBHK-FMQUCBEESA-N
• XLogP: 6.37
• TPSA: 10.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole?

The IUPAC name of (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole (CID 90385345) is (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole.

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

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

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

The InChIKey is QOGNZKYFEAIBHK-FMQUCBEESA-N. The full InChI is InChI=1S/C21H21F3N3S3/c1-5-26-9-10-28-17(26)12-18-27(6-2)13(3)19(30-18)20-25(4)15-8-7-14(21(22,23)24)11-16(15)29-20/h7-12H,3,5-6H2,1-2,4H3/q+1/b20-19+.

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

(2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 468.62 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-3-ethyl-2-[(3-ethyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methylidene-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 90385345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).