6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide

C40H36F6N6O4S6 — CID 6201596

About 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide

6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 6201596) has the molecular formula C40H36F6N6O4S6 and a molecular weight of 971.16 g/mol. Its IUPAC name is 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 6201596
• Molecular Formula: C40H36F6N6O4S6
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.10
• IUPAC Name: 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)C2=O)SC1=S)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C40H36F6N6O4S6/c41-39(42,43)25-11-7-9-23(17-25)19-27-21-47-35(59-27)49-29(53)13-3-1-5-15-51-33(55)31(61-37(51)57)32-34(56)52(38(58)62-32)16-6-2-4-14-30(54)50-36-48-22-28(60-36)20-24-10-8-12-26(18-24)40(44,45)46/h7-12,17-18,21-22H,1-6,13-16,19-20H2,(H,47,49,53)(H,48,50,54)/b32-31+
• InChIKey: DTSFFDWIDCWCHK-QNEJGDQOSA-N
• XLogP: 10.45
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide?

The IUPAC name of 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide (CID 6201596) is 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide.

What is the SMILES notation for 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide?

The canonical SMILES for 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide is O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)C2=O)SC1=S)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide?

The InChIKey is DTSFFDWIDCWCHK-QNEJGDQOSA-N. The full InChI is InChI=1S/C40H36F6N6O4S6/c41-39(42,43)25-11-7-9-23(17-25)19-27-21-47-35(59-27)49-29(53)13-3-1-5-15-51-33(55)31(61-37(51)57)32-34(56)52(38(58)62-32)16-6-2-4-14-30(54)50-36-48-22-28(60-36)20-24-10-8-12-26(18-24)40(44,45)46/h7-12,17-18,21-22H,1-6,13-16,19-20H2,(H,47,49,53)(H,48,50,54)/b32-31+.

What are the key properties of 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide?

6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 971.16 g/mol, XLogP of 10.45, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-4-oxo-5-[4-oxo-3-[6-oxo-6-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]amino]hexyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 6201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).