(5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H12BrClN2O5S2 — CID 126356933

About (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356933) has the molecular formula C21H12BrClN2O5S2 and a molecular weight of 551.83 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356933
• Molecular Formula: C21H12BrClN2O5S2
• Molecular Weight: 551.83 g/mol
• Exact Mass: 549.91
• IUPAC Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C21H12BrClN2O5S2/c1-29-18-9-12(25(27)28)2-5-14(18)17-7-4-13(30-17)10-19-20(26)24(21(31)32-19)11-3-6-15(22)16(23)8-11/h2-10H,1H3/b19-10+
• InChIKey: ZZQOCSIRBGVSOH-VXLYETTFSA-N
• XLogP: 6.69
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356933) is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)o1.

What is the InChIKey of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZZQOCSIRBGVSOH-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12BrClN2O5S2/c1-29-18-9-12(25(27)28)2-5-14(18)17-7-4-13(30-17)10-19-20(26)24(21(31)32-19)11-3-6-15(22)16(23)8-11/h2-10H,1H3/b19-10+.

What are the key properties of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 551.83 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).