butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C23H22BrNO4S2 — CID 19183325

About butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183325) has the molecular formula C23H22BrNO4S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19183325
• Molecular Formula: C23H22BrNO4S2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.02
• IUPAC Name: butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S
• InChI: InChI=1S/C23H22BrNO4S2/c1-2-3-11-28-21(26)14-25-22(27)20(31-23(25)30)13-17-12-18(24)9-10-19(17)29-15-16-7-5-4-6-8-16/h4-10,12-13H,2-3,11,14-15H2,1H3/b20-13-
• InChIKey: HXJZHFMHXNDVKW-MOSHPQCFSA-N
• XLogP: 5.57
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	5.57
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 butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183325) is butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S.

What is the InChIKey of butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is HXJZHFMHXNDVKW-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22BrNO4S2/c1-2-3-11-28-21(26)14-25-22(27)20(31-23(25)30)13-17-12-18(24)9-10-19(17)29-15-16-7-5-4-6-8-16/h4-10,12-13H,2-3,11,14-15H2,1H3/b20-13-.

What are the key properties of butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 520.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).