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

C39H38N2O13S — CID 87250350

IUPAC(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic 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.COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O10.C19H20N2O3S/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t15-,16-;17-/m11/s1
InChIKeyFPRQQZXVSDTIBX-OFTBZXHVSA-N
MW774.80 g/mol
LogP4.78
Rot. Bonds16

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

(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87250350) has the molecular formula C39H38N2O13S and a molecular weight of 774.80 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID87250350
Molecular FormulaC39H38N2O13S
Molecular Weight774.80 g/mol
Exact Mass774.21
IUPAC Name(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic 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.COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O10.C19H20N2O3S/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t15-,16-;17-/m11/s1
InChIKeyFPRQQZXVSDTIBX-OFTBZXHVSA-N
XLogP4.78
TPSA213.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 87250350) is (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic 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.COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FPRQQZXVSDTIBX-OFTBZXHVSA-N. The full InChI is InChI=1S/C20H18O10.C19H20N2O3S/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12;1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t15-,16-;17-/m11/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 774.80 g/mol, XLogP of 4.78, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).