[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C16H16FN3O5S — CID 46544854

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C16H16FN3O5S/c17-11-1-3-12(4-2-11)23-9-13-18-14(25-19-13)10-24-15(21)5-6-20-7-8-26-16(20)22/h1-4H,5-10H2
InChIKeyCLPZGSBZIVHRCG-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.39
Rot. Bonds8

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 46544854) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID46544854
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C16H16FN3O5S/c17-11-1-3-12(4-2-11)23-9-13-18-14(25-19-13)10-24-15(21)5-6-20-7-8-26-16(20)22/h1-4H,5-10H2
InChIKeyCLPZGSBZIVHRCG-UHFFFAOYSA-N
XLogP2.39
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46511519
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35512107
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
CID 46510880
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46643128
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46510952
N'-[2-(4-fluorophenoxy)acetyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetohydrazide
CID 9088553

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 46544854) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(CCN1CCSC1=O)OCc1nc(COc2ccc(F)cc2)no1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is CLPZGSBZIVHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c17-11-1-3-12(4-2-11)23-9-13-18-14(25-19-13)10-24-15(21)5-6-20-7-8-26-16(20)22/h1-4H,5-10H2.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 381.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 46544854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).