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

C24H16Br2ClNO3S2 — CID 126349595

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

(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349595) has the molecular formula C24H16Br2ClNO3S2 and a molecular weight of 625.79 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126349595
• Molecular Formula: C24H16Br2ClNO3S2
• Molecular Weight: 625.79 g/mol
• Exact Mass: 622.86
• IUPAC Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H16Br2ClNO3S2/c1-30-20-10-15(9-18(26)22(20)31-13-14-5-3-2-4-6-14)11-21-23(29)28(24(32)33-21)16-7-8-17(25)19(27)12-16/h2-12H,13H2,1H3/b21-11+
• InChIKey: HMDUQDUPZWJSRI-SRZZPIQSSA-N
• XLogP: 7.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349595) is (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1.

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

The InChIKey is HMDUQDUPZWJSRI-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16Br2ClNO3S2/c1-30-20-10-15(9-18(26)22(20)31-13-14-5-3-2-4-6-14)11-21-23(29)28(24(32)33-21)16-7-8-17(25)19(27)12-16/h2-12H,13H2,1H3/b21-11+.

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

(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 625.79 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).