2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid

C34H34Cl2N2O6S2 — CID 58643478

About 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid

2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid (PubChem CID 58643478) has the molecular formula C34H34Cl2N2O6S2 and a molecular weight of 701.69 g/mol. Its IUPAC name is 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid
• PubChem CID: 58643478
• Molecular Formula: C34H34Cl2N2O6S2
• Molecular Weight: 701.69 g/mol
• Exact Mass: 700.12
• IUPAC Name: 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCCN3CCOCC3)SC2=S)c1
• InChI: InChI=1S/C34H34Cl2N2O6S2/c35-26-7-8-28(29(36)22-26)24-6-9-30(44-15-2-10-37-12-16-42-17-13-37)25(20-24)21-31-33(41)38(34(45)46-31)11-3-14-43-27-5-1-4-23(18-27)19-32(39)40/h1,4-9,18,20-22H,2-3,10-17,19H2,(H,39,40)/b31-21-
• InChIKey: KVNHXRWODQFZER-YQYKVWLJSA-N
• XLogP: 7.06
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid (CID 58643478) is 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc(Cl)cc4Cl)ccc3OCCCN3CCOCC3)SC2=S)c1.

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

The InChIKey is KVNHXRWODQFZER-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H34Cl2N2O6S2/c35-26-7-8-28(29(36)22-26)24-6-9-30(44-15-2-10-37-12-16-42-17-13-37)25(20-24)21-31-33(41)38(34(45)46-31)11-3-14-43-27-5-1-4-23(18-27)19-32(39)40/h1,4-9,18,20-22H,2-3,10-17,19H2,(H,39,40)/b31-21-.

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

2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid has a molecular weight of 701.69 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 58643478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).