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

C32H35Cl2N3O6S2 — CID 58643833

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

4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 58643833) has the molecular formula C32H35Cl2N3O6S2 and a molecular weight of 692.69 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 58643833
• Molecular Formula: C32H35Cl2N3O6S2
• Molecular Weight: 692.69 g/mol
• Exact Mass: 691.13
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(Cl)cc(Cl)c3)ccc2OCCN2CCOCC2)SC1=S)NC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C32H35Cl2N3O6S2/c33-24-16-22(17-25(34)19-24)21-3-6-27(43-14-11-36-9-12-42-13-10-36)23(15-21)18-28-30(39)37(32(44)45-28)8-7-29(38)35-26-4-1-20(2-5-26)31(40)41/h3,6,15-20,26H,1-2,4-5,7-14H2,(H,35,38)(H,40,41)/b28-18-
• InChIKey: RLTWHXMXCZSQIC-VEILYXNESA-N
• XLogP: 5.72
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 58643833) is 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(Cl)cc(Cl)c3)ccc2OCCN2CCOCC2)SC1=S)NC1CCC(C(=O)O)CC1.

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

The InChIKey is RLTWHXMXCZSQIC-VEILYXNESA-N. The full InChI is InChI=1S/C32H35Cl2N3O6S2/c33-24-16-22(17-25(34)19-24)21-3-6-27(43-14-11-36-9-12-42-13-10-36)23(15-21)18-28-30(39)37(32(44)45-28)8-7-29(38)35-26-4-1-20(2-5-26)31(40)41/h3,6,15-20,26H,1-2,4-5,7-14H2,(H,35,38)(H,40,41)/b28-18-.

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

4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 692.69 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).