methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C27H23NO4S2 — CID 19197922

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

methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197922) has the molecular formula C27H23NO4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197922
• Molecular Formula: C27H23NO4S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.11
• IUPAC Name: methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: COC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C27H23NO4S2/c1-31-26(30)24(21-10-6-3-7-11-21)28-25(29)23(34-27(28)33)18-20-12-14-22(15-13-20)32-17-16-19-8-4-2-5-9-19/h2-15,18,24H,16-17H2,1H3/b23-18-
• InChIKey: JIEBYMVGORWLML-NKFKGCMQSA-N
• XLogP: 5.42
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.42
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)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197922) is methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S.

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

The InChIKey is JIEBYMVGORWLML-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H23NO4S2/c1-31-26(30)24(21-10-6-3-7-11-21)28-25(29)23(34-27(28)33)18-20-12-14-22(15-13-20)32-17-16-19-8-4-2-5-9-19/h2-15,18,24H,16-17H2,1H3/b23-18-.

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

methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 489.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).