(2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

C21H18F3N3OS2 — CID 90385400

About (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole

(2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 90385400) has the molecular formula C21H18F3N3OS2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole
• PubChem CID: 90385400
• Molecular Formula: C21H18F3N3OS2
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.08
• IUPAC Name: (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-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\c2ccccn2)N1CC
• InChI: InChI=1S/C21H18F3N3OS2/c1-4-27-13(2)19(30-18(27)11-14-7-5-6-10-25-14)20-26(3)16-9-8-15(12-17(16)29-20)28-21(22,23)24/h5-12H,2,4H2,1,3H3/b18-11-,20-19+
• InChIKey: SRZWKKNHCNOZDE-HMIIHMJCSA-N
• XLogP: 6.27
• TPSA: 28.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole (CID 90385400) is (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole.

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

The canonical SMILES for (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-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\c2ccccn2)N1CC.

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

The InChIKey is SRZWKKNHCNOZDE-HMIIHMJCSA-N. The full InChI is InChI=1S/C21H18F3N3OS2/c1-4-27-13(2)19(30-18(27)11-14-7-5-6-10-25-14)20-26(3)16-9-8-15(12-17(16)29-20)28-21(22,23)24/h5-12H,2,4H2,1,3H3/b18-11-,20-19+.

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

(2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 449.52 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-3-ethyl-4-methylidene-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-6-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 90385400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).