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

C34H35FN2O6S2 — CID 58643789

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

4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58643789) has the molecular formula C34H35FN2O6S2 and a molecular weight of 650.79 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58643789
• Molecular Formula: C34H35FN2O6S2
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.19
• IUPAC Name: 4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: CC(C)Oc1ccc(-c2ccc(OCCN3CCOCC3)c(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)c2)c(F)c1
• InChI: InChI=1S/C34H35FN2O6S2/c1-22(2)43-27-8-9-28(29(35)21-27)25-7-10-30(42-18-15-36-13-16-41-17-14-36)26(19-25)20-31-32(38)37(34(44)45-31)12-11-23-3-5-24(6-4-23)33(39)40/h3-10,19-22H,11-18H2,1-2H3,(H,39,40)/b31-20-
• InChIKey: AVFWHZAOQKYSPW-GTWSWNCMSA-N
• XLogP: 6.13
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	6.13
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': '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-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58643789) is 4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-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-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is CC(C)Oc1ccc(-c2ccc(OCCN3CCOCC3)c(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)c2)c(F)c1.

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

The InChIKey is AVFWHZAOQKYSPW-GTWSWNCMSA-N. The full InChI is InChI=1S/C34H35FN2O6S2/c1-22(2)43-27-8-9-28(29(35)21-27)25-7-10-30(42-18-15-36-13-16-41-17-14-36)26(19-25)20-31-32(38)37(34(44)45-31)12-11-23-3-5-24(6-4-23)33(39)40/h3-10,19-22H,11-18H2,1-2H3,(H,39,40)/b31-20-.

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

4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 650.79 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[5-(2-fluoro-4-propan-2-yloxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58643789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).