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

C30H26Cl2N2O5S2 — CID 58642030

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

4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 58642030) has the molecular formula C30H26Cl2N2O5S2 and a molecular weight of 629.59 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 58642030
• Molecular Formula: C30H26Cl2N2O5S2
• Molecular Weight: 629.59 g/mol
• Exact Mass: 628.07
• IUPAC Name: 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCN3CCOCC3)SC2=S)cc1
• InChI: InChI=1S/C30H26Cl2N2O5S2/c31-23-6-7-24(25(32)17-23)21-5-8-26(39-14-11-33-9-12-38-13-10-33)22(15-21)16-27-28(35)34(30(40)41-27)18-19-1-3-20(4-2-19)29(36)37/h1-8,15-17H,9-14,18H2,(H,36,37)/b27-16-
• InChIKey: XNFHXSHNXBBODO-YUMHPJSZSA-N
• XLogP: 6.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	6.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 58642030) is 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCN3CCOCC3)SC2=S)cc1.

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

The InChIKey is XNFHXSHNXBBODO-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H26Cl2N2O5S2/c31-23-6-7-24(25(32)17-23)21-5-8-26(39-14-11-33-9-12-38-13-10-33)22(15-21)16-27-28(35)34(30(40)41-27)18-19-1-3-20(4-2-19)29(36)37/h1-8,15-17H,9-14,18H2,(H,36,37)/b27-16-.

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

4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 629.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 58642030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).