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

C34H32N4O5S2 — CID 58643821

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

4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58643821) has the molecular formula C34H32N4O5S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58643821
• Molecular Formula: C34H32N4O5S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.18
• IUPAC Name: 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: Nc1ccnc2ccc(-c3ccc(OCCN4CCOCC4)c(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)c3)cc12
• InChI: InChI=1S/C34H32N4O5S2/c35-28-9-11-36-29-7-5-25(20-27(28)29)24-6-8-30(43-18-15-37-13-16-42-17-14-37)26(19-24)21-31-32(39)38(34(44)45-31)12-10-22-1-3-23(4-2-22)33(40)41/h1-9,11,19-21H,10,12-18H2,(H2,35,36)(H,40,41)/b31-21-
• InChIKey: NNGDTVCSBWUMJV-YQYKVWLJSA-N
• XLogP: 5.34
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58643821) is 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is Nc1ccnc2ccc(-c3ccc(OCCN4CCOCC4)c(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)c3)cc12.

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

The InChIKey is NNGDTVCSBWUMJV-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H32N4O5S2/c35-28-9-11-36-29-7-5-25(20-27(28)29)24-6-8-30(43-18-15-37-13-16-42-17-14-37)26(19-24)21-31-32(39)38(34(44)45-31)12-10-22-1-3-23(4-2-22)33(40)41/h1-9,11,19-21H,10,12-18H2,(H2,35,36)(H,40,41)/b31-21-.

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

4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 640.79 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[5-(4-aminoquinolin-6-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).