(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H17F2N3O2S2 — CID 135628295

About (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135628295) has the molecular formula C22H17F2N3O2S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135628295
• Molecular Formula: C22H17F2N3O2S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.07
• IUPAC Name: (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\N=C\c2c(O)ccc3ccccc23)SC1Cc1ccc(SC(F)F)cc1
• InChI: InChI=1S/C22H17F2N3O2S2/c23-21(24)30-15-8-5-13(6-9-15)11-19-20(29)26-22(31-19)27-25-12-17-16-4-2-1-3-14(16)7-10-18(17)28/h1-10,12,19,21,28H,11H2,(H,26,27,29)/b25-12+
• InChIKey: ZMEMPRRFEYAFJN-BRJLIKDPSA-N
• XLogP: 5.02
• TPSA: 74.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135628295) is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C\c2c(O)ccc3ccccc23)SC1Cc1ccc(SC(F)F)cc1.

What is the InChIKey of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZMEMPRRFEYAFJN-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17F2N3O2S2/c23-21(24)30-15-8-5-13(6-9-15)11-19-20(29)26-22(31-19)27-25-12-17-16-4-2-1-3-14(16)7-10-18(17)28/h1-10,12,19,21,28H,11H2,(H,26,27,29)/b25-12+.

What are the key properties of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 457.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135628295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).