5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H19F2NO5S — CID 130308020

IUPAC5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(F)(F)Oc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C21H19F2NO5S/c1-2-21(22,23)29-16-9-5-14(6-10-16)17(25)12-28-15-7-3-13(4-8-15)11-18-19(26)24-20(27)30-18/h3-10,18H,2,11-12H2,1H3,(H,24,26,27)
InChIKeyMRXJMFGXVPRYAX-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.22
Rot. Bonds9

About 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 130308020) has the molecular formula C21H19F2NO5S and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID130308020
Molecular FormulaC21H19F2NO5S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(F)(F)Oc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C21H19F2NO5S/c1-2-21(22,23)29-16-9-5-14(6-10-16)17(25)12-28-15-7-3-13(4-8-15)11-18-19(26)24-20(27)30-18/h3-10,18H,2,11-12H2,1H3,(H,24,26,27)
InChIKeyMRXJMFGXVPRYAX-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(3-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230267
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
(5R)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 144721168
5-[[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230336
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158184143
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 157303474
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 130308020) is 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCC(F)(F)Oc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MRXJMFGXVPRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5S/c1-2-21(22,23)29-16-9-5-14(6-10-16)17(25)12-28-15-7-3-13(4-8-15)11-18-19(26)24-20(27)30-18/h3-10,18H,2,11-12H2,1H3,(H,24,26,27).
What are the key properties of 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.45 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130308020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).