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

C28H25NO5S2 — CID 19176624

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

ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 19176624) has the molecular formula C28H25NO5S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 19176624
• Molecular Formula: C28H25NO5S2
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.12
• IUPAC Name: ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)c1
• InChI: InChI=1S/C28H25NO5S2/c1-4-33-27(31)21-6-5-7-22(16-21)29-26(30)25(36-28(29)35)15-20-12-13-23(24(14-20)32-3)34-17-19-10-8-18(2)9-11-19/h5-16H,4,17H2,1-3H3/b25-15-
• InChIKey: NAQCZJHMJAPIHZ-MYYYXRDXSA-N
• XLogP: 6.17
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 19176624) is ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)c1.

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

The InChIKey is NAQCZJHMJAPIHZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H25NO5S2/c1-4-33-27(31)21-6-5-7-22(16-21)29-26(30)25(36-28(29)35)15-20-12-13-23(24(14-20)32-3)34-17-19-10-8-18(2)9-11-19/h5-16H,4,17H2,1-3H3/b25-15-.

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

ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 519.64 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 19176624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).