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

C29H26Cl2N2O4S2 — CID 58643905

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

4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58643905) has the molecular formula C29H26Cl2N2O4S2 and a molecular weight of 601.58 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58643905
• Molecular Formula: C29H26Cl2N2O4S2
• Molecular Weight: 601.58 g/mol
• Exact Mass: 600.07
• IUPAC Name: 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: CN(C)CCOc1ccc(-c2ccc(Cl)c(Cl)c2)cc1/C=C1\SC(=S)N(CCc2ccc(C(=O)O)cc2)C1=O
• InChI: InChI=1S/C29H26Cl2N2O4S2/c1-32(2)13-14-37-25-10-8-20(21-7-9-23(30)24(31)16-21)15-22(25)17-26-27(34)33(29(38)39-26)12-11-18-3-5-19(6-4-18)28(35)36/h3-10,15-17H,11-14H2,1-2H3,(H,35,36)/b26-17-
• InChIKey: OBRXESYYBBTQBA-ONUIUJJFSA-N
• XLogP: 6.74
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58643905) is 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is CN(C)CCOc1ccc(-c2ccc(Cl)c(Cl)c2)cc1/C=C1\SC(=S)N(CCc2ccc(C(=O)O)cc2)C1=O.

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

The InChIKey is OBRXESYYBBTQBA-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H26Cl2N2O4S2/c1-32(2)13-14-37-25-10-8-20(21-7-9-23(30)24(31)16-21)15-22(25)17-26-27(34)33(29(38)39-26)12-11-18-3-5-19(6-4-18)28(35)36/h3-10,15-17H,11-14H2,1-2H3,(H,35,36)/b26-17-.

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

4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 601.58 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58643905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).