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

C37H34N2O11S — CID 87207336

IUPAC2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=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)/t17-;/m1./s1
InChIKeySHJAOBHAPLGWMY-UNTBIKODSA-N
MW714.75 g/mol
LogP4.77
Rot. Bonds14

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

2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87207336) has the molecular formula C37H34N2O11S and a molecular weight of 714.75 g/mol. Its IUPAC name is 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID87207336
Molecular FormulaC37H34N2O11S
Molecular Weight714.75 g/mol
Exact Mass714.19
IUPAC Name2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=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)/t17-;/m1./s1
InChIKeySHJAOBHAPLGWMY-UNTBIKODSA-N
XLogP4.77
TPSA195.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 87207336) is 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SHJAOBHAPLGWMY-UNTBIKODSA-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)/t17-;/m1./s1.
What are the key properties of 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
2,3-dibenzoyloxybutanedioic acid;(5R)-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 2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87207336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).