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

C31H30Cl2N2O6S2 — CID 58642099

About 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58642099) has the molecular formula C31H30Cl2N2O6S2 and a molecular weight of 661.63 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58642099
• Molecular Formula: C31H30Cl2N2O6S2
• Molecular Weight: 661.63 g/mol
• Exact Mass: 660.09
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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)ccc2OCCN(C)C)SC1=S
• InChI: InChI=1S/C31H30Cl2N2O6S2/c1-34(2)12-14-41-25-9-5-19(23-8-7-22(32)18-24(23)33)15-21(25)17-28-29(36)35(31(42)43-28)11-4-13-40-26-10-6-20(30(37)38)16-27(26)39-3/h5-10,15-18H,4,11-14H2,1-3H3,(H,37,38)/b28-17-
• InChIKey: PSHXXYDDEWFAJK-QRQIAZFYSA-N
• XLogP: 6.98
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	6.98
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-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58642099) is 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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)ccc2OCCN(C)C)SC1=S.

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

The InChIKey is PSHXXYDDEWFAJK-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O6S2/c1-34(2)12-14-41-25-9-5-19(23-8-7-22(32)18-24(23)33)15-21(25)17-28-29(36)35(31(42)43-28)11-4-13-40-26-10-6-20(30(37)38)16-27(26)39-3/h5-10,15-18H,4,11-14H2,1-3H3,(H,37,38)/b28-17-.

What are the key properties of 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 661.63 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58642099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).