(2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H14Cl2F3N3O2S — CID 135769247

About (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135769247) has the molecular formula C22H14Cl2F3N3O2S and a molecular weight of 512.34 g/mol. Its IUPAC name is (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135769247
• Molecular Formula: C22H14Cl2F3N3O2S
• Molecular Weight: 512.34 g/mol
• Exact Mass: 511.01
• IUPAC Name: (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11-/t19-/m1/s1
• InChIKey: QRRWGRPMSKYHMA-YUPMQLCYSA-N
• XLogP: 6.44
• TPSA: 66.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135769247) is (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cc(Cl)ccc1Cl.

What is the InChIKey of (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is QRRWGRPMSKYHMA-YUPMQLCYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11-/t19-/m1/s1.

What are the key properties of (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 512.34 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135769247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).