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

C33H32N4O6S2 — CID 58643880

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

4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (PubChem CID 58643880) has the molecular formula C33H32N4O6S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• PubChem CID: 58643880
• Molecular Formula: C33H32N4O6S2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.18
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4ccc5cn[nH]c5c4)c3)SC2=S)cc1
• InChI: InChI=1S/C33H32N4O6S2/c38-31-30(45-33(44)37(31)10-1-14-42-26-7-5-23(6-8-26)32(39)40)19-22-2-9-29(43-17-13-36-11-15-41-16-12-36)27(18-22)24-3-4-25-21-34-35-28(25)20-24/h2-9,18-21H,1,10-17H2,(H,34,35)(H,39,40)/b30-19-
• InChIKey: CJGMLAPXHWPYGV-FSGOGVSDSA-N
• XLogP: 5.31
• TPSA: 117.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	5.31
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': '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 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (CID 58643880) is 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4ccc5cn[nH]c5c4)c3)SC2=S)cc1.

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

The InChIKey is CJGMLAPXHWPYGV-FSGOGVSDSA-N. The full InChI is InChI=1S/C33H32N4O6S2/c38-31-30(45-33(44)37(31)10-1-14-42-26-7-5-23(6-8-26)32(39)40)19-22-2-9-29(43-17-13-36-11-15-41-16-12-36)27(18-22)24-3-4-25-21-34-35-28(25)20-24/h2-9,18-21H,1,10-17H2,(H,34,35)(H,39,40)/b30-19-.

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

4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid has a molecular weight of 644.78 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is sourced from PubChem (CID 58643880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).