(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C37H34N2O11S — CID 50913271

About (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50913271) has the molecular formula C37H34N2O11S and a molecular weight of 714.75 g/mol. Its IUPAC name is (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50913271
• Molecular Formula: C37H34N2O11S
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.19
• IUPAC Name: (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S.C18H14O8/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14+
• InChIKey: SHJAOBHAPLGWMY-OQALXSHMSA-N
• XLogP: 4.77
• TPSA: 195.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 50913271) is (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SHJAOBHAPLGWMY-OQALXSHMSA-N. The full InChI is InChI=1S/C19H20N2O3S.C18H14O8/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1-10,13-14H,(H,19,20)(H,21,22)/t;13-,14+.

What are the key properties of (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 714.75 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50913271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).