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

C22H13Cl3F3N3O2S — CID 135712131

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

(2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135712131) has the molecular formula C22H13Cl3F3N3O2S and a molecular weight of 546.79 g/mol. Its IUPAC name is (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135712131
• Molecular Formula: C22H13Cl3F3N3O2S
• Molecular Weight: 546.79 g/mol
• Exact Mass: 544.97
• IUPAC Name: (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\N=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H13Cl3F3N3O2S/c23-13-3-1-11(17(25)9-13)7-19-20(32)30-21(34-19)31-29-10-14-4-6-18(33-14)15-8-12(22(26,27)28)2-5-16(15)24/h1-6,8-10,19H,7H2,(H,30,31,32)/b29-10+
• InChIKey: LUAXULZSMHXYDU-VYVUJPJFSA-N
• XLogP: 7.09
• TPSA: 66.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	7.09
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 (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one (CID 135712131) is (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1Cc1ccc(Cl)cc1Cl.

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

The InChIKey is LUAXULZSMHXYDU-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H13Cl3F3N3O2S/c23-13-3-1-11(17(25)9-13)7-19-20(32)30-21(34-19)31-29-10-14-4-6-18(33-14)15-8-12(22(26,27)28)2-5-16(15)24/h1-6,8-10,19H,7H2,(H,30,31,32)/b29-10+.

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

(2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 546.79 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).