(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H25BrCl2N2O3S — CID 124667330

About (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667330) has the molecular formula C28H25BrCl2N2O3S and a molecular weight of 620.40 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667330
• Molecular Formula: C28H25BrCl2N2O3S
• Molecular Weight: 620.40 g/mol
• Exact Mass: 618.01
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C28H25BrCl2N2O3S/c1-3-32(4-2)22-12-10-18(25(15-22)36-17-20-9-11-21(30)14-24(20)31)13-26-27(34)33(28(35)37-26)16-19-7-5-6-8-23(19)29/h5-15H,3-4,16-17H2,1-2H3/b26-13+
• InChIKey: MOCMYZJGRCJHKY-LGJNPRDNSA-N
• XLogP: 8.42
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667330) is (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is MOCMYZJGRCJHKY-LGJNPRDNSA-N. The full InChI is InChI=1S/C28H25BrCl2N2O3S/c1-3-32(4-2)22-12-10-18(25(15-22)36-17-20-9-11-21(30)14-24(20)31)13-26-27(34)33(28(35)37-26)16-19-7-5-6-8-23(19)29/h5-15H,3-4,16-17H2,1-2H3/b26-13+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 620.40 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).