phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C31H28Cl2N2O5S2 — CID 58642509

About phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 58642509) has the molecular formula C31H28Cl2N2O5S2 and a molecular weight of 643.61 g/mol. Its IUPAC name is phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 58642509
• Molecular Formula: C31H28Cl2N2O5S2
• Molecular Weight: 643.61 g/mol
• Exact Mass: 642.08
• IUPAC Name: phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccc(OCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)c2)SC1=S)Oc1ccccc1
• InChI: InChI=1S/C31H28Cl2N2O5S2/c32-22-7-8-24(26(33)20-22)25-18-21(6-9-27(25)39-17-14-34-12-15-38-16-13-34)19-28-30(37)35(31(41)42-28)11-10-29(36)40-23-4-2-1-3-5-23/h1-9,18-20H,10-17H2/b28-19-
• InChIKey: MNEWIKPCIKKUIX-USHMODERSA-N
• XLogP: 6.57
• TPSA: 68.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 58642509) is phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is O=C(CCN1C(=O)/C(=C/c2ccc(OCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)c2)SC1=S)Oc1ccccc1.

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

The InChIKey is MNEWIKPCIKKUIX-USHMODERSA-N. The full InChI is InChI=1S/C31H28Cl2N2O5S2/c32-22-7-8-24(26(33)20-22)25-18-21(6-9-27(25)39-17-14-34-12-15-38-16-13-34)19-28-30(37)35(31(41)42-28)11-10-29(36)40-23-4-2-1-3-5-23/h1-9,18-20H,10-17H2/b28-19-.

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

phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 643.61 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 58642509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).