4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C33H29Cl2N3O5S2 — CID 58643914

About 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58643914) has the molecular formula C33H29Cl2N3O5S2 and a molecular weight of 682.65 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58643914
• Molecular Formula: C33H29Cl2N3O5S2
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.09
• IUPAC Name: 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(/C=C/CN3CCOCC3)cc(-c3ccc(Cl)c(Cl)c3)c2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H29Cl2N3O5S2/c34-27-8-5-24(20-28(27)35)25-17-21(2-1-10-37-12-14-43-15-13-37)16-22(18-25)19-29-31(40)38(33(44)45-29)11-9-30(39)36-26-6-3-23(4-7-26)32(41)42/h1-8,16-20H,9-15H2,(H,36,39)(H,41,42)/b2-1+,29-19-
• InChIKey: HWFKMCISCAKFLW-LVZZMVBASA-N
• XLogP: 6.93
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58643914) is 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(/C=C/CN3CCOCC3)cc(-c3ccc(Cl)c(Cl)c3)c2)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is HWFKMCISCAKFLW-LVZZMVBASA-N. The full InChI is InChI=1S/C33H29Cl2N3O5S2/c34-27-8-5-24(20-28(27)35)25-17-21(2-1-10-37-12-14-43-15-13-37)16-22(18-25)19-29-31(40)38(33(44)45-29)11-9-30(39)36-26-6-3-23(4-7-26)32(41)42/h1-8,16-20H,9-15H2,(H,36,39)(H,41,42)/b2-1+,29-19-.

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

4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 682.65 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58643914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).