(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C28H23F3N4O3S2 — CID 135345804

About (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135345804) has the molecular formula C28H23F3N4O3S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135345804
• Molecular Formula: C28H23F3N4O3S2
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.12
• IUPAC Name: (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\N=C\c1ccc2c(COc3ccc(OC(F)(F)F)cc3)nsc2c1
• InChI: InChI=1S/C28H23F3N4O3S2/c1-17(2)21-5-3-4-6-24(21)35-26(36)16-39-27(35)33-32-14-18-7-12-22-23(34-40-25(22)13-18)15-37-19-8-10-20(11-9-19)38-28(29,30)31/h3-14,17H,15-16H2,1-2H3/b32-14+,33-27-
• InChIKey: ZQGAULIRDVXKHL-WULWQDFPSA-N
• XLogP: 7.37
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135345804) is (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CS/C1=N\N=C\c1ccc2c(COc3ccc(OC(F)(F)F)cc3)nsc2c1.

What is the InChIKey of (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZQGAULIRDVXKHL-WULWQDFPSA-N. The full InChI is InChI=1S/C28H23F3N4O3S2/c1-17(2)21-5-3-4-6-24(21)35-26(36)16-39-27(35)33-32-14-18-7-12-22-23(34-40-25(22)13-18)15-37-19-8-10-20(11-9-19)38-28(29,30)31/h3-14,17H,15-16H2,1-2H3/b32-14+,33-27-.

What are the key properties of (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 584.65 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2-propan-2-ylphenyl)-2-[(E)-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzothiazol-6-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135345804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).