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

C33H32Cl2N2O7S2 — CID 58642437

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

4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58642437) has the molecular formula C33H32Cl2N2O7S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58642437
• Molecular Formula: C33H32Cl2N2O7S2
• Molecular Weight: 703.67 g/mol
• Exact Mass: 702.10
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)ccc2OCCN2CCOCC2)SC1=S
• InChI: InChI=1S/C33H32Cl2N2O7S2/c1-41-29-18-22(32(39)40)4-8-28(29)43-13-2-9-37-31(38)30(46-33(37)45)19-23-17-21(25-6-5-24(34)20-26(25)35)3-7-27(23)44-16-12-36-10-14-42-15-11-36/h3-8,17-20H,2,9-16H2,1H3,(H,39,40)/b30-19-
• InChIKey: CPFLOTDOKCVPRW-FSGOGVSDSA-N
• XLogP: 6.75
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58642437) is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)ccc2OCCN2CCOCC2)SC1=S.

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

The InChIKey is CPFLOTDOKCVPRW-FSGOGVSDSA-N. The full InChI is InChI=1S/C33H32Cl2N2O7S2/c1-41-29-18-22(32(39)40)4-8-28(29)43-13-2-9-37-31(38)30(46-33(37)45)19-23-17-21(25-6-5-24(34)20-26(25)35)3-7-27(23)44-16-12-36-10-14-42-15-11-36/h3-8,17-20H,2,9-16H2,1H3,(H,39,40)/b30-19-.

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

4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 703.67 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58642437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).