5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline

C18H16N2O4S — CID 58178272

IUPAC5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCOc1cc(-c2oncc2-c2ccc(SC)c(N)c2)cc2c1OCO2
InChIInChI=1S/C18H16N2O4S/c1-21-14-6-11(7-15-18(14)23-9-22-15)17-12(8-20-24-17)10-3-4-16(25-2)13(19)5-10/h3-8H,9,19H2,1-2H3
InChIKeyDLEVBIHPFVIAMF-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.05
Rot. Bonds4

About 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline

5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (PubChem CID 58178272) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
PubChem CID58178272
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCOc1cc(-c2oncc2-c2ccc(SC)c(N)c2)cc2c1OCO2
InChIInChI=1S/C18H16N2O4S/c1-21-14-6-11(7-15-18(14)23-9-22-15)17-12(8-20-24-17)10-3-4-16(25-2)13(19)5-10/h3-8H,9,19H2,1-2H3
InChIKeyDLEVBIHPFVIAMF-UHFFFAOYSA-N
XLogP4.05
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.05
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 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The IUPAC name of 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (CID 58178272) is 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.
What is the SMILES notation for 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The canonical SMILES for 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is COc1cc(-c2oncc2-c2ccc(SC)c(N)c2)cc2c1OCO2.
What is the InChIKey of 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The InChIKey is DLEVBIHPFVIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-21-14-6-11(7-15-18(14)23-9-22-15)17-12(8-20-24-17)10-3-4-16(25-2)13(19)5-10/h3-8H,9,19H2,1-2H3.
What are the key properties of 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline has a molecular weight of 356.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is sourced from PubChem (CID 58178272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).