butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C23H21NO3S2 — CID 122713869

About butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 122713869) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 122713869
• Molecular Formula: C23H21NO3S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.10
• IUPAC Name: butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(N2C(=O)/C(=C/C=C\c3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C23H21NO3S2/c1-2-3-16-27-22(26)18-12-14-19(15-13-18)24-21(25)20(29-23(24)28)11-7-10-17-8-5-4-6-9-17/h4-15H,2-3,16H2,1H3/b10-7-,20-11-
• InChIKey: BPVVFTOOZKWACI-LIZKKHSFSA-N
• XLogP: 5.61
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.61
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': '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 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 122713869) is butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)/C(=C/C=C\c3ccccc3)SC2=S)cc1.

What is the InChIKey of butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is BPVVFTOOZKWACI-LIZKKHSFSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-2-3-16-27-22(26)18-12-14-19(15-13-18)24-21(25)20(29-23(24)28)11-7-10-17-8-5-4-6-9-17/h4-15H,2-3,16H2,1H3/b10-7-,20-11-.

What are the key properties of butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 423.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 122713869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).