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

C20H18FN3O3S — CID 46175712

IUPAC5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
SMILESCC1(Cc2ccc(OCCn3cc4cc(F)ccc4n3)cc2)SC(=O)NC1=O
InChIInChI=1S/C20H18FN3O3S/c1-20(18(25)22-19(26)28-20)11-13-2-5-16(6-3-13)27-9-8-24-12-14-10-15(21)4-7-17(14)23-24/h2-7,10,12H,8-9,11H2,1H3,(H,22,25,26)
InChIKeyMDLFJGLXLNMZDD-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.54
Rot. Bonds6

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

5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 46175712) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
PubChem CID46175712
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
SMILESCC1(Cc2ccc(OCCn3cc4cc(F)ccc4n3)cc2)SC(=O)NC1=O
InChIInChI=1S/C20H18FN3O3S/c1-20(18(25)22-19(26)28-20)11-13-2-5-16(6-3-13)27-9-8-24-12-14-10-15(21)4-7-17(14)23-24/h2-7,10,12H,8-9,11H2,1H3,(H,22,25,26)
InChIKeyMDLFJGLXLNMZDD-UHFFFAOYSA-N
XLogP3.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.54
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-(4-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158311508
5-[[4-(2-indazol-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141191871
5-benzyl-5-[[4-[2-(5-nitroindazol-2-yl)ethoxy]phenyl]methyl]-1,3-oxazolidine-2,4-dione
CID 46176151
(5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 160892113
(5S)-5-[[4-[2-[5-(1,1-dideuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 165055257
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158315106
5-methyl-5-[[4-[(1-methyl-6-pyridin-3-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 148861640
5-methyl-5-[[4-[(1-methyl-6-pyridin-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 162160354
(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158352820
5-methyl-5-[[4-[[1-methyl-6-[4-[methyl(2-methylpropyl)amino]phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158315111
2-(2-bromoethyl)-5-fluoroindazole
CID 141191829
(5R)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5S)-5-[[4-[2-(2-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5S)-5-[[4-[2-(3-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5S)-5-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5S)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;(5R)-5-methyl-5-[(4-phenacyloxyphenyl)methyl]-1,3-thiazolidine-2,4-dione;(5S)-5-methyl-5-[(4-phenacyloxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 165015889

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 46175712) is 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is CC1(Cc2ccc(OCCn3cc4cc(F)ccc4n3)cc2)SC(=O)NC1=O.
What is the InChIKey of 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MDLFJGLXLNMZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-20(18(25)22-19(26)28-20)11-13-2-5-16(6-3-13)27-9-8-24-12-14-10-15(21)4-7-17(14)23-24/h2-7,10,12H,8-9,11H2,1H3,(H,22,25,26).
What are the key properties of 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-fluoroindazol-2-yl)ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46175712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).