(5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C29H28BrNO4S2 — CID 50870287

About (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870287) has the molecular formula C29H28BrNO4S2 and a molecular weight of 598.58 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870287
• Molecular Formula: C29H28BrNO4S2
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.06
• IUPAC Name: (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H28BrNO4S2/c1-29(2,3)20-10-12-22(13-11-20)34-14-15-35-26-23(30)16-19(17-24(26)33-4)18-25-27(32)31(28(36)37-25)21-8-6-5-7-9-21/h5-13,16-18H,14-15H2,1-4H3/b25-18+
• InChIKey: BDGBGZYOPBLRBK-XIEYBQDHSA-N
• XLogP: 7.62
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870287) is (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BDGBGZYOPBLRBK-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H28BrNO4S2/c1-29(2,3)20-10-12-22(13-11-20)34-14-15-35-26-23(30)16-19(17-24(26)33-4)18-25-27(32)31(28(36)37-25)21-8-6-5-7-9-21/h5-13,16-18H,14-15H2,1-4H3/b25-18+.

What are the key properties of (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 598.58 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).