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

C13H15N3O4S — CID 115411915

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(C3CCS(=O)(=O)C3)no2)c1
InChIInChI=1S/C13H15N3O4S/c1-19-9-2-3-11(14)10(6-9)13-15-12(16-20-13)8-4-5-21(17,18)7-8/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyKGDSCUAWLFUIHA-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.23
Rot. Bonds3

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

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline (PubChem CID 115411915) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
PubChem CID115411915
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(C3CCS(=O)(=O)C3)no2)c1
InChIInChI=1S/C13H15N3O4S/c1-19-9-2-3-11(14)10(6-9)13-15-12(16-20-13)8-4-5-21(17,18)7-8/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyKGDSCUAWLFUIHA-UHFFFAOYSA-N
XLogP1.23
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411862
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335898
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline (CID 115411915) is 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline is COc1ccc(N)c(-c2nc(C3CCS(=O)(=O)C3)no2)c1.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The InChIKey is KGDSCUAWLFUIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-19-9-2-3-11(14)10(6-9)13-15-12(16-20-13)8-4-5-21(17,18)7-8/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline has a molecular weight of 309.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-methoxyaniline is sourced from PubChem (CID 115411915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).