3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid

C25H25F2N3O5S2 — CID 58642428

About 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid

3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid (PubChem CID 58642428) has the molecular formula C25H25F2N3O5S2 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid
• PubChem CID: 58642428
• Molecular Formula: C25H25F2N3O5S2
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid
• SMILES: O=C(O)CCNN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2OCCN2CCOCC2)SC1=S
• InChI: InChI=1S/C25H25F2N3O5S2/c26-19-3-1-17(14-20(19)27)16-2-4-21(35-12-9-29-7-10-34-11-8-29)18(13-16)15-22-24(33)30(25(36)37-22)28-6-5-23(31)32/h1-4,13-15,28H,5-12H2,(H,31,32)/b22-15-
• InChIKey: HYGABNFQHBQRSX-JCMHNJIXSA-N
• XLogP: 3.52
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.52
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 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid?

The IUPAC name of 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid (CID 58642428) is 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid is O=C(O)CCNN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2OCCN2CCOCC2)SC1=S.

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

The InChIKey is HYGABNFQHBQRSX-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H25F2N3O5S2/c26-19-3-1-17(14-20(19)27)16-2-4-21(35-12-9-29-7-10-34-11-8-29)18(13-16)15-22-24(33)30(25(36)37-22)28-6-5-23(31)32/h1-4,13-15,28H,5-12H2,(H,31,32)/b22-15-.

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

3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid has a molecular weight of 549.62 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 58642428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).