(5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C78H74N12O13S5 — CID 159547507

About (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 159547507) has the molecular formula C78H74N12O13S5 and a molecular weight of 1547.86 g/mol. Its IUPAC name is (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159547507
• Molecular Formula: C78H74N12O13S5
• Molecular Weight: 1547.86 g/mol
• Exact Mass: 1546.41
• IUPAC Name: (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2o1.CN(CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2s1.CN(CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1ccccn1.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
• InChI: InChI=1S/C21H19N3O4S.C21H19N3O3S2.C18H19N3O3S.C18H17N3O3S/c2*1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18;2*1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2*2-3,5-10,13H,4,11-12H2,1H3,(H,23,25,26);2-9,15H,10-12H2,1H3,(H,20,22,23);2-9,12H,10-11H2,1H3,(H,20,22,23)/b2*18-13+;;15-12+
• InChIKey: MEZCTFZMIWAOBA-HMFWNEIJSA-N
• XLogP: 13.99
• TPSA: 299.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.86
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 159547507) is (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2o1.CN(CCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2s1.CN(CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1ccccn1.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.

What is the InChIKey of (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MEZCTFZMIWAOBA-HMFWNEIJSA-N. The full InChI is InChI=1S/C21H19N3O4S.C21H19N3O3S2.C18H19N3O3S.C18H17N3O3S/c2*1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18;2*1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2*2-3,5-10,13H,4,11-12H2,1H3,(H,23,25,26);2-9,15H,10-12H2,1H3,(H,20,22,23);2-9,12H,10-11H2,1H3,(H,20,22,23)/b2*18-13+;;15-12+.

What are the key properties of (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 1547.86 g/mol, XLogP of 13.99, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[3-[1,3-benzothiazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5E)-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159547507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).