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

C31H30F2N4O5S3 — CID 58642557

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

4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid (PubChem CID 58642557) has the molecular formula C31H30F2N4O5S3 and a molecular weight of 672.80 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid
• PubChem CID: 58642557
• Molecular Formula: C31H30F2N4O5S3
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.13
• IUPAC Name: 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)cc1CNCCN1CCOCC1
• InChI: InChI=1S/C31H30F2N4O5S3/c32-24-3-1-19(15-25(24)33)22-14-23(44-18-22)16-27-29(39)37(31(43)45-27)7-5-28(38)35-26-4-2-20(30(40)41)13-21(26)17-34-6-8-36-9-11-42-12-10-36/h1-4,13-16,18,34H,5-12,17H2,(H,35,38)(H,40,41)/b27-16-
• InChIKey: KBZZPFAQBGTUIS-YUMHPJSZSA-N
• XLogP: 5.04
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	5.04
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': '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-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid (CID 58642557) is 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)cc1CNCCN1CCOCC1.

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

The InChIKey is KBZZPFAQBGTUIS-YUMHPJSZSA-N. The full InChI is InChI=1S/C31H30F2N4O5S3/c32-24-3-1-19(15-25(24)33)22-14-23(44-18-22)16-27-29(39)37(31(43)45-27)7-5-28(38)35-26-4-2-20(30(40)41)13-21(26)17-34-6-8-36-9-11-42-12-10-36/h1-4,13-16,18,34H,5-12,17H2,(H,35,38)(H,40,41)/b27-16-.

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

4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid has a molecular weight of 672.80 g/mol, XLogP of 5.04, 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-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[(2-morpholin-4-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 58642557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).