4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

C14H15N3O3S — CID 115342491

IUPAC4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2nc(C3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C14H15N3O3S/c15-12-4-1-10(2-5-12)3-6-13-16-14(17-20-13)11-7-8-21(18,19)9-11/h1-6,11H,7-9,15H2/b6-3+
InChIKeySZNYZLODTNYWPV-ZZXKWVIFSA-N
MW305.36 g/mol
LogP1.72
Rot. Bonds3

About 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 115342491) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID115342491
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2nc(C3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C14H15N3O3S/c15-12-4-1-10(2-5-12)3-6-13-16-14(17-20-13)11-7-8-21(18,19)9-11/h1-6,11H,7-9,15H2/b6-3+
InChIKeySZNYZLODTNYWPV-ZZXKWVIFSA-N
XLogP1.72
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 115342491) is 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is Nc1ccc(/C=C/c2nc(C3CCS(=O)(=O)C3)no2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is SZNYZLODTNYWPV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-12-4-1-10(2-5-12)3-6-13-16-14(17-20-13)11-7-8-21(18,19)9-11/h1-6,11H,7-9,15H2/b6-3+.
What are the key properties of 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 305.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 115342491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).