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

C24H24BrNO5S2 — CID 19183342

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

butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183342) has the molecular formula C24H24BrNO5S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19183342
• Molecular Formula: C24H24BrNO5S2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.03
• IUPAC Name: butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCOC(=O)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C24H24BrNO5S2/c1-3-4-10-30-21(27)14-26-23(28)20(33-24(26)32)13-17-11-18(25)22(19(12-17)29-2)31-15-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14-15H2,1-2H3/b20-13-
• InChIKey: SNCXBTPBRIFEHM-MOSHPQCFSA-N
• XLogP: 5.58
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183342) is butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S.

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

The InChIKey is SNCXBTPBRIFEHM-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H24BrNO5S2/c1-3-4-10-30-21(27)14-26-23(28)20(33-24(26)32)13-17-11-18(25)22(19(12-17)29-2)31-15-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14-15H2,1-2H3/b20-13-.

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

butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 550.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).