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

C32H30Cl2N2O5S2 — CID 58644137

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

4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (PubChem CID 58644137) has the molecular formula C32H30Cl2N2O5S2 and a molecular weight of 657.64 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• PubChem CID: 58644137
• Molecular Formula: C32H30Cl2N2O5S2
• Molecular Weight: 657.64 g/mol
• Exact Mass: 656.10
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCN3CCCC3)SC2=S)cc1
• InChI: InChI=1S/C32H30Cl2N2O5S2/c33-24-7-10-26(27(34)20-24)22-6-11-28(41-17-15-35-12-1-2-13-35)23(18-22)19-29-30(37)36(32(42)43-29)14-3-16-40-25-8-4-21(5-9-25)31(38)39/h4-11,18-20H,1-3,12-17H2,(H,38,39)/b29-19-
• InChIKey: WFIWYSAGYFTHSJ-CEUNXORHSA-N
• XLogP: 7.50
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (CID 58644137) is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-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-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCN3CCCC3)SC2=S)cc1.

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

The InChIKey is WFIWYSAGYFTHSJ-CEUNXORHSA-N. The full InChI is InChI=1S/C32H30Cl2N2O5S2/c33-24-7-10-26(27(34)20-24)22-6-11-28(41-17-15-35-12-1-2-13-35)23(18-22)19-29-30(37)36(32(42)43-29)14-3-16-40-25-8-4-21(5-9-25)31(38)39/h4-11,18-20H,1-3,12-17H2,(H,38,39)/b29-19-.

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

4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid has a molecular weight of 657.64 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is sourced from PubChem (CID 58644137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).