(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24BrNO3S2 — CID 126057757

About (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126057757) has the molecular formula C27H24BrNO3S2 and a molecular weight of 554.53 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126057757
• Molecular Formula: C27H24BrNO3S2
• Molecular Weight: 554.53 g/mol
• Exact Mass: 553.04
• IUPAC Name: (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccccc1
• InChI: InChI=1S/C27H24BrNO3S2/c1-3-31-23-13-21(22(28)15-24(23)32-17-20-7-5-4-6-8-20)14-25-26(30)29(27(33)34-25)16-19-11-9-18(2)10-12-19/h4-15H,3,16-17H2,1-2H3/b25-14-
• InChIKey: CKSDWDJIBFHJFF-QFEZKATASA-N
• XLogP: 7.14
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	7.14
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 (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126057757) is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCc1ccccc1.

What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CKSDWDJIBFHJFF-QFEZKATASA-N. The full InChI is InChI=1S/C27H24BrNO3S2/c1-3-31-23-13-21(22(28)15-24(23)32-17-20-7-5-4-6-8-20)14-25-26(30)29(27(33)34-25)16-19-11-9-18(2)10-12-19/h4-15H,3,16-17H2,1-2H3/b25-14-.

What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 554.53 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126057757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).