but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H29N3O13S — CID 173164688

About but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 173164688) has the molecular formula C26H29N3O13S and a molecular weight of 623.59 g/mol. Its IUPAC name is but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 173164688
• Molecular Formula: C26H29N3O13S
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.14
• IUPAC Name: but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C18H19N3O3S.C4H6O6.C4H4O4/c1-21(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;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)
• InChIKey: CQYZUQVJQCEVKX-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 261.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 173164688) is but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is CQYZUQVJQCEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S.C4H6O6.C4H4O4/c1-21(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;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 623.59 g/mol, XLogP of 0.08, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2,3-dihydroxybutanedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173164688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).