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

C32H30Cl2N2O6S2 — CID 58642886

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

4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (PubChem CID 58642886) has the molecular formula C32H30Cl2N2O6S2 and a molecular weight of 673.64 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• PubChem CID: 58642886
• Molecular Formula: C32H30Cl2N2O6S2
• Molecular Weight: 673.64 g/mol
• Exact Mass: 672.09
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4ccc(Cl)c(Cl)c4)c3)SC2=S)cc1
• InChI: InChI=1S/C32H30Cl2N2O6S2/c33-26-8-5-23(20-27(26)34)25-18-21(2-9-28(25)42-17-13-35-11-15-40-16-12-35)19-29-30(37)36(32(43)44-29)10-1-14-41-24-6-3-22(4-7-24)31(38)39/h2-9,18-20H,1,10-17H2,(H,38,39)/b29-19-
• InChIKey: HLMBOLYRJPJZSK-CEUNXORHSA-N
• XLogP: 6.74
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (CID 58642886) is 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4ccc(Cl)c(Cl)c4)c3)SC2=S)cc1.

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

The InChIKey is HLMBOLYRJPJZSK-CEUNXORHSA-N. The full InChI is InChI=1S/C32H30Cl2N2O6S2/c33-26-8-5-23(20-27(26)34)25-18-21(2-9-28(25)42-17-13-35-11-15-40-16-12-35)19-29-30(37)36(32(43)44-29)10-1-14-41-24-6-3-22(4-7-24)31(38)39/h2-9,18-20H,1,10-17H2,(H,38,39)/b29-19-.

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

4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid has a molecular weight of 673.64 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is sourced from PubChem (CID 58642886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).