(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione

C27H15Br2Cl2NO3S — CID 50870642

About (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 50870642) has the molecular formula C27H15Br2Cl2NO3S and a molecular weight of 664.20 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 50870642
• Molecular Formula: C27H15Br2Cl2NO3S
• Molecular Weight: 664.20 g/mol
• Exact Mass: 660.85
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H15Br2Cl2NO3S/c28-20-10-15(12-24-26(33)32(27(34)36-24)18-8-9-22(30)23(31)13-18)11-21(29)25(20)35-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-13H,14H2/b24-12+
• InChIKey: DYWUFTFBYDFIEW-WYMPLXKRSA-N
• XLogP: 9.49
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione (CID 50870642) is (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is DYWUFTFBYDFIEW-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H15Br2Cl2NO3S/c28-20-10-15(12-24-26(33)32(27(34)36-24)18-8-9-22(30)23(31)13-18)11-21(29)25(20)35-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-13H,14H2/b24-12+.

What are the key properties of (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 664.20 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50870642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).