(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C30H23Cl2N3O5S — CID 6519774

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

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6519774) has the molecular formula C30H23Cl2N3O5S and a molecular weight of 608.50 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6519774
• Molecular Formula: C30H23Cl2N3O5S
• Molecular Weight: 608.50 g/mol
• Exact Mass: 607.07
• IUPAC Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C30H23Cl2N3O5S/c1-18-12-22(14-28-29(36)33(30(37)41-28)16-20-4-3-5-25(13-20)35(38)39)19(2)34(18)24-8-10-26(11-9-24)40-17-21-6-7-23(31)15-27(21)32/h3-15H,16-17H2,1-2H3/b28-14+
• InChIKey: AUPPWJMHTAPXRJ-CCVNUDIWSA-N
• XLogP: 8.12
• TPSA: 94.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.50
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6519774) is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is AUPPWJMHTAPXRJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C30H23Cl2N3O5S/c1-18-12-22(14-28-29(36)33(30(37)41-28)16-20-4-3-5-25(13-20)35(38)39)19(2)34(18)24-8-10-26(11-9-24)40-17-21-6-7-23(31)15-27(21)32/h3-15H,16-17H2,1-2H3/b28-14+.

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

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 608.50 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6519774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).