4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C23H22N2O4S — CID 21290081

IUPAC4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCCc1oc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1-c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-2-19-21(16-6-4-3-5-7-16)25-20(29-19)12-13-28-17-10-8-15(9-11-17)14-18-22(26)30-23(27)24-18/h3-11,18H,2,12-14H2,1H3,(H,24,27)
InChIKeyCRWPFQNUUIVNRL-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.42
Rot. Bonds8

About 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 21290081) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID21290081
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCCc1oc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1-c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-2-19-21(16-6-4-3-5-7-16)25-20(29-19)12-13-28-17-10-8-15(9-11-17)14-18-22(26)30-23(27)24-18/h3-11,18H,2,12-14H2,1H3,(H,24,27)
InChIKeyCRWPFQNUUIVNRL-UHFFFAOYSA-N
XLogP4.42
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
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 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 21290081) is 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is CCc1oc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is CRWPFQNUUIVNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-19-21(16-6-4-3-5-7-16)25-20(29-19)12-13-28-17-10-8-15(9-11-17)14-18-22(26)30-23(27)24-18/h3-11,18H,2,12-14H2,1H3,(H,24,27).
What are the key properties of 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 422.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 21290081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).