6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C28H30Cl2N2O5S2 — CID 58642072

About 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58642072) has the molecular formula C28H30Cl2N2O5S2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58642072
• Molecular Formula: C28H30Cl2N2O5S2
• Molecular Weight: 609.60 g/mol
• Exact Mass: 608.10
• IUPAC Name: 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cc(Cl)cc(Cl)c3)ccc2OCCN2CCOCC2)SC1=S
• InChI: InChI=1S/C28H30Cl2N2O5S2/c29-22-15-20(16-23(30)18-22)19-5-6-24(37-13-10-31-8-11-36-12-9-31)21(14-19)17-25-27(35)32(28(38)39-25)7-3-1-2-4-26(33)34/h5-6,14-18H,1-4,7-13H2,(H,33,34)/b25-17-
• InChIKey: IJJWVECDLQUKGY-UQQQWYQISA-N
• XLogP: 6.22
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	6.22
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': '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 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58642072) is 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cc(-c3cc(Cl)cc(Cl)c3)ccc2OCCN2CCOCC2)SC1=S.

What is the InChIKey of 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is IJJWVECDLQUKGY-UQQQWYQISA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S2/c29-22-15-20(16-23(30)18-22)19-5-6-24(37-13-10-31-8-11-36-12-9-31)21(14-19)17-25-27(35)32(28(38)39-25)7-3-1-2-4-26(33)34/h5-6,14-18H,1-4,7-13H2,(H,33,34)/b25-17-.

What are the key properties of 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 609.60 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58642072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).