5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione

C33H30N2O4S — CID 46853275

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(CC(=O)c4ccc(-c5ccccc5)cc4)C3=O)cc2)nc1
InChIInChI=1S/C33H30N2O4S/c1-2-23-8-15-28(34-21-23)18-19-39-29-16-9-24(10-17-29)20-31-32(37)35(33(38)40-31)22-30(36)27-13-11-26(12-14-27)25-6-4-3-5-7-25/h3-17,21,31H,2,18-20,22H2,1H3
InChIKeyBQWHCEYHVCJTMO-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.42
Rot. Bonds11

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46853275) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID46853275
Molecular FormulaC33H30N2O4S
Molecular Weight550.68 g/mol
Exact Mass550.19
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(CC(=O)c4ccc(-c5ccccc5)cc4)C3=O)cc2)nc1
InChIInChI=1S/C33H30N2O4S/c1-2-23-8-15-28(34-21-23)18-19-39-29-16-9-24(10-17-29)20-31-32(37)35(33(38)40-31)22-30(36)27-13-11-26(12-14-27)25-6-4-3-5-7-25/h3-17,21,31H,2,18-20,22H2,1H3
InChIKeyBQWHCEYHVCJTMO-UHFFFAOYSA-N
XLogP6.42
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione (CID 46853275) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(CC3SC(=O)N(CC(=O)c4ccc(-c5ccccc5)cc4)C3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BQWHCEYHVCJTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-2-23-8-15-28(34-21-23)18-19-39-29-16-9-24(10-17-29)20-31-32(37)35(33(38)40-31)22-30(36)27-13-11-26(12-14-27)25-6-4-3-5-7-25/h3-17,21,31H,2,18-20,22H2,1H3.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 550.68 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46853275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).