ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C22H19Cl2NO4S2 — CID 19198839

About ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198839) has the molecular formula C22H19Cl2NO4S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 19198839
• Molecular Formula: C22H19Cl2NO4S2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.01
• IUPAC Name: ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S
• InChI: InChI=1S/C22H19Cl2NO4S2/c1-2-28-20(26)8-9-25-21(27)19(31-22(25)30)11-14-4-3-5-17(10-14)29-13-15-6-7-16(23)12-18(15)24/h3-7,10-12H,2,8-9,13H2,1H3/b19-11+
• InChIKey: SAHWGYYBNOXOKG-YBFXNURJSA-N
• XLogP: 5.73
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.73
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 ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198839) is ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S.

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

The InChIKey is SAHWGYYBNOXOKG-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S2/c1-2-28-20(26)8-9-25-21(27)19(31-22(25)30)11-14-4-3-5-17(10-14)29-13-15-6-7-16(23)12-18(15)24/h3-7,10-12H,2,8-9,13H2,1H3/b19-11+.

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

ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 496.44 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).