4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid

C32H31F2N5O5S2 — CID 58642135

About 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid

4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 58642135) has the molecular formula C32H31F2N5O5S2 and a molecular weight of 667.76 g/mol. Its IUPAC name is 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 58642135
• Molecular Formula: C32H31F2N5O5S2
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.17
• IUPAC Name: 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2NCCN2CCOCC2)SC1=S)NCc1ccnc(C(=O)O)c1
• InChI: InChI=1S/C32H31F2N5O5S2/c33-24-3-1-22(17-25(24)34)21-2-4-26(36-8-10-38-11-13-44-14-12-38)23(16-21)18-28-30(41)39(32(45)46-28)9-6-29(40)37-19-20-5-7-35-27(15-20)31(42)43/h1-5,7,15-18,36H,6,8-14,19H2,(H,37,40)(H,42,43)/b28-18-
• InChIKey: GBCAATSRFJQHDE-VEILYXNESA-N
• XLogP: 4.38
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid (CID 58642135) is 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2NCCN2CCOCC2)SC1=S)NCc1ccnc(C(=O)O)c1.

What is the InChIKey of 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?

The InChIKey is GBCAATSRFJQHDE-VEILYXNESA-N. The full InChI is InChI=1S/C32H31F2N5O5S2/c33-24-3-1-22(17-25(24)34)21-2-4-26(36-8-10-38-11-13-44-14-12-38)23(16-21)18-28-30(41)39(32(45)46-28)9-6-29(40)37-19-20-5-7-35-27(15-20)31(42)43/h1-5,7,15-18,36H,6,8-14,19H2,(H,37,40)(H,42,43)/b28-18-.

What are the key properties of 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid?

4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 667.76 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).