(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18BrClINO3S2 — CID 126203264

About (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126203264) has the molecular formula C25H18BrClINO3S2 and a molecular weight of 686.82 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126203264
• Molecular Formula: C25H18BrClINO3S2
• Molecular Weight: 686.82 g/mol
• Exact Mass: 684.86
• IUPAC Name: (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H18BrClINO3S2/c1-14-3-5-15(6-4-14)13-32-23-20(28)9-16(10-21(23)31-2)11-22-24(30)29(25(33)34-22)17-7-8-18(26)19(27)12-17/h3-12H,13H2,1-2H3/b22-11-
• InChIKey: ULZIBEUWQXZJKV-JJFYIABZSA-N
• XLogP: 8.01
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	8.01
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': 'iodine', '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 (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126203264) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(C)cc1.

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

The InChIKey is ULZIBEUWQXZJKV-JJFYIABZSA-N. The full InChI is InChI=1S/C25H18BrClINO3S2/c1-14-3-5-15(6-4-14)13-32-23-20(28)9-16(10-21(23)31-2)11-22-24(30)29(25(33)34-22)17-7-8-18(26)19(27)12-17/h3-12H,13H2,1-2H3/b22-11-.

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

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 686.82 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126203264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).