[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C22H19FN2O4S — CID 56528329

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H19FN2O4S/c23-18-6-3-5-17(15-18)21(20-7-1-2-12-24-20)29-22(26)16-8-10-19(11-9-16)25-13-4-14-30(25,27)28/h1-3,5-12,15,21H,4,13-14H2
InChIKeyIHLJEXISTJDAAT-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.71
Rot. Bonds5

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 56528329) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID56528329
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OC(c1cccc(F)c1)c1ccccn1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H19FN2O4S/c23-18-6-3-5-17(15-18)21(20-7-1-2-12-24-20)29-22(26)16-8-10-19(11-9-16)25-13-4-14-30(25,27)28/h1-3,5-12,15,21H,4,13-14H2
InChIKeyIHLJEXISTJDAAT-UHFFFAOYSA-N
XLogP3.71
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 56528338
[(3-fluorophenyl)-pyridin-2-ylmethyl] 6-methoxypyridine-2-carboxylate
CID 71859545
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-pyridin-2-ylbenzamide
CID 18107159
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate
CID 47020542
[(R)-phenyl(pyridin-2-yl)methyl] 3-cyanobenzoate
CID 51729581
[(3-fluorophenyl)-pyridin-2-ylmethyl] 3-(4-fluorophenyl)propanoate
CID 56528264
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
CID 56528308
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(1-phenylethyl)benzamide
CID 18108333
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18145236

Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 56528329) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(OC(c1cccc(F)c1)c1ccccn1)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is IHLJEXISTJDAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c23-18-6-3-5-17(15-18)21(20-7-1-2-12-24-20)29-22(26)16-8-10-19(11-9-16)25-13-4-14-30(25,27)28/h1-3,5-12,15,21H,4,13-14H2.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 426.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 56528329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).