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

C34H32N4O6S2 — CID 58642175

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

4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58642175) has the molecular formula C34H32N4O6S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58642175
• Molecular Formula: C34H32N4O6S2
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.18
• IUPAC Name: 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc4[nH]ccc4c3)ccc2OCCN2CCOCC2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H32N4O6S2/c39-31(36-27-5-1-22(2-6-27)33(41)42)10-12-38-32(40)30(46-34(38)45)21-26-20-24(23-3-7-28-25(19-23)9-11-35-28)4-8-29(26)44-18-15-37-13-16-43-17-14-37/h1-9,11,19-21,35H,10,12-18H2,(H,36,39)(H,41,42)/b30-21-
• InChIKey: YMWGULKOZFYPJA-OFWBYEQRSA-N
• XLogP: 5.47
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
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-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58642175) is 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc4[nH]ccc4c3)ccc2OCCN2CCOCC2)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is YMWGULKOZFYPJA-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H32N4O6S2/c39-31(36-27-5-1-22(2-6-27)33(41)42)10-12-38-32(40)30(46-34(38)45)21-26-20-24(23-3-7-28-25(19-23)9-11-35-28)4-8-29(26)44-18-15-37-13-16-43-17-14-37/h1-9,11,19-21,35H,10,12-18H2,(H,36,39)(H,41,42)/b30-21-.

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

4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 656.79 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).