5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C22H19F3N2O5S — CID 12002096

IUPAC5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O5S/c1-27-14(11-31-21(27)30)8-12-2-5-15(6-3-12)32-17-7-4-13(9-16(17)22(23,24)25)10-18-19(28)26-20(29)33-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,26,28,29)
InChIKeySGIKSUAJXRYYDW-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.38
Rot. Bonds6

About 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 12002096) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID12002096
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O5S/c1-27-14(11-31-21(27)30)8-12-2-5-15(6-3-12)32-17-7-4-13(9-16(17)22(23,24)25)10-18-19(28)26-20(29)33-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,26,28,29)
InChIKeySGIKSUAJXRYYDW-UHFFFAOYSA-N
XLogP4.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.38
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-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 12002096) is 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN1C(=O)OCC1Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SGIKSUAJXRYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-27-14(11-31-21(27)30)8-12-2-5-15(6-3-12)32-17-7-4-13(9-16(17)22(23,24)25)10-18-19(28)26-20(29)33-18/h2-7,9,14,18H,8,10-11H2,1H3,(H,26,28,29).
What are the key properties of 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 480.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12002096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).