5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

C24H27F3N2O4S — CID 10345714

IUPAC5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2ccccc2C(F)(F)F)nc1COC1CCCC(CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C24H27F3N2O4S/c1-2-19-18(28-22(33-19)16-8-3-4-9-17(16)24(25,26)27)13-32-15-7-5-6-14(12-15)10-11-20-21(30)29-23(31)34-20/h3-4,8-9,14-15,20H,2,5-7,10-13H2,1H3,(H,29,30,31)
InChIKeyRZAQGYKESHORBN-UHFFFAOYSA-N
MW496.55 g/mol
LogP6.13
Rot. Bonds8

About 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10345714) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID10345714
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1oc(-c2ccccc2C(F)(F)F)nc1COC1CCCC(CCC2SC(=O)NC2=O)C1
InChIInChI=1S/C24H27F3N2O4S/c1-2-19-18(28-22(33-19)16-8-3-4-9-17(16)24(25,26)27)13-32-15-7-5-6-14(12-15)10-11-20-21(30)29-23(31)34-20/h3-4,8-9,14-15,20H,2,5-7,10-13H2,1H3,(H,29,30,31)
InChIKeyRZAQGYKESHORBN-UHFFFAOYSA-N
XLogP6.13
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.13
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 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 10345714) is 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is CCc1oc(-c2ccccc2C(F)(F)F)nc1COC1CCCC(CCC2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RZAQGYKESHORBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-2-19-18(28-22(33-19)16-8-3-4-9-17(16)24(25,26)27)13-32-15-7-5-6-14(12-15)10-11-20-21(30)29-23(31)34-20/h3-4,8-9,14-15,20H,2,5-7,10-13H2,1H3,(H,29,30,31).
What are the key properties of 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?
5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 496.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[5-ethyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).