(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H13Cl2F3N2O5S — CID 124666080

About (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666080) has the molecular formula C24H13Cl2F3N2O5S and a molecular weight of 569.34 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666080
• Molecular Formula: C24H13Cl2F3N2O5S
• Molecular Weight: 569.34 g/mol
• Exact Mass: 567.99
• IUPAC Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H13Cl2F3N2O5S/c25-16-7-5-13(9-17(16)26)12-30-22(32)21(37-23(30)33)10-14-3-1-2-4-19(14)36-20-8-6-15(24(27,28)29)11-18(20)31(34)35/h1-11H,12H2/b21-10+
• InChIKey: BEIWCGHJJDPGBS-UFFVCSGVSA-N
• XLogP: 7.95
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.34
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124666080) is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BEIWCGHJJDPGBS-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H13Cl2F3N2O5S/c25-16-7-5-13(9-17(16)26)12-30-22(32)21(37-23(30)33)10-14-3-1-2-4-19(14)36-20-8-6-15(24(27,28)29)11-18(20)31(34)35/h1-11H,12H2/b21-10+.

What are the key properties of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 569.34 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).