2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

C12H12FN3O3S — CID 115336022

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C12H12FN3O3S/c13-8-2-1-3-9(14)10(8)12-15-11(16-19-12)7-4-5-20(17,18)6-7/h1-3,7H,4-6,14H2
InChIKeyODERWTLIZHRHSK-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.36
Rot. Bonds2

About 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 115336022) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID115336022
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C12H12FN3O3S/c13-8-2-1-3-9(14)10(8)12-15-11(16-19-12)7-4-5-20(17,18)6-7/h1-3,7H,4-6,14H2
InChIKeyODERWTLIZHRHSK-UHFFFAOYSA-N
XLogP1.36
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 65414294
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 115335954
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
3-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 128847657
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 115335854
5-(2,6-difluorophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 63014868
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 115336022) is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Nc1cccc(F)c1-c1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is ODERWTLIZHRHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c13-8-2-1-3-9(14)10(8)12-15-11(16-19-12)7-4-5-20(17,18)6-7/h1-3,7H,4-6,14H2.
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 297.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 115336022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).