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

C27H23NO5S2 — CID 19174534

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

ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 19174534) has the molecular formula C27H23NO5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 19174534
• Molecular Formula: C27H23NO5S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.10
• IUPAC Name: ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H23NO5S2/c1-3-32-26(30)20-10-12-21(13-11-20)28-25(29)24(35-27(28)34)16-19-9-14-22(23(15-19)31-2)33-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b24-16-
• InChIKey: FCJGSAKRCMENEN-JLPGSUDCSA-N
• XLogP: 5.86
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.86
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 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 19174534) is ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)SC2=S)cc1.

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

The InChIKey is FCJGSAKRCMENEN-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H23NO5S2/c1-3-32-26(30)20-10-12-21(13-11-20)28-25(29)24(35-27(28)34)16-19-9-14-22(23(15-19)31-2)33-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b24-16-.

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

ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 505.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 19174534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).