methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C26H21NO4S2 — CID 18841189

About methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 18841189) has the molecular formula C26H21NO4S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 18841189
• Molecular Formula: C26H21NO4S2
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.09
• IUPAC Name: methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)SC1=S
• InChI: InChI=1S/C26H21NO4S2/c1-17-11-13-18(14-12-17)16-31-22-10-6-3-7-19(22)15-23-24(28)27(26(32)33-23)21-9-5-4-8-20(21)25(29)30-2/h3-15H,16H2,1-2H3/b23-15-
• InChIKey: BHVTUPRNJAGZTI-HAHDFKILSA-N
• XLogP: 5.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 18841189) is methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccccc1N1C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)SC1=S.

What is the InChIKey of methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is BHVTUPRNJAGZTI-HAHDFKILSA-N. The full InChI is InChI=1S/C26H21NO4S2/c1-17-11-13-18(14-12-17)16-31-22-10-6-3-7-19(22)15-23-24(28)27(26(32)33-23)21-9-5-4-8-20(21)25(29)30-2/h3-15H,16H2,1-2H3/b23-15-.

What are the key properties of methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 475.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 18841189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).