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

C14H13N3O3S — CID 79515206

IUPAC2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2noc(-c3ccco3)n2)c1
InChIInChI=1S/C14H13N3O3S/c1-18-9-4-5-10(15)12(7-9)21-8-13-16-14(20-17-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3
InChIKeyUHDQDABYQOWASW-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.21
Rot. Bonds5

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

2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline (PubChem CID 79515206) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline
PubChem CID79515206
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2noc(-c3ccco3)n2)c1
InChIInChI=1S/C14H13N3O3S/c1-18-9-4-5-10(15)12(7-9)21-8-13-16-14(20-17-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3
InChIKeyUHDQDABYQOWASW-UHFFFAOYSA-N
XLogP3.21
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline?
The IUPAC name of 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline (CID 79515206) is 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline is COc1ccc(N)c(SCc2noc(-c3ccco3)n2)c1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline?
The InChIKey is UHDQDABYQOWASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-18-9-4-5-10(15)12(7-9)21-8-13-16-14(20-17-13)11-3-2-6-19-11/h2-7H,8,15H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline?
2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline has a molecular weight of 303.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline is sourced from PubChem (CID 79515206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).