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

C18H16N2O3S — CID 58178243

IUPAC5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1N
InChIInChI=1S/C18H16N2O3S/c1-10-5-12(7-15-18(10)22-9-21-15)17-13(8-23-20-17)11-3-4-16(24-2)14(19)6-11/h3-8H,9,19H2,1-2H3
InChIKeyQXDRWSPLYOFSAO-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.35
Rot. Bonds3

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

5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (PubChem CID 58178243) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
PubChem CID58178243
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1N
InChIInChI=1S/C18H16N2O3S/c1-10-5-12(7-15-18(10)22-9-21-15)17-13(8-23-20-17)11-3-4-16(24-2)14(19)6-11/h3-8H,9,19H2,1-2H3
InChIKeyQXDRWSPLYOFSAO-UHFFFAOYSA-N
XLogP4.35
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.35
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

Methyl 3-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-5-nitrobenzoate
CID 24761355
5-Methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
CID 58178009
[5-[3-(7-Methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] phosphate
CID 58178066
[5-[3-(7-Methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenyl] dihydrogen phosphate
CID 58178067
3-(7-Methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
CID 58178162
4-[3-(7-Methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenolate
CID 58178231
3-(3,4-Dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
CID 58178241
2-Methoxy-5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
CID 58178260
5-[5-(7-Methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
CID 58178272
5-[3-(3,4-Dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
CID 58178293
5-[3-(3,4-Dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyaniline
CID 58178381
3-(7-Methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
CID 58712046

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The IUPAC name of 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (CID 58178243) is 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.
What is the SMILES notation for 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The canonical SMILES for 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is CSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1N.
What is the InChIKey of 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The InChIKey is QXDRWSPLYOFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-5-12(7-15-18(10)22-9-21-15)17-13(8-23-20-17)11-3-4-16(24-2)14(19)6-11/h3-8H,9,19H2,1-2H3.
What are the key properties of 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline has a molecular weight of 340.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is sourced from PubChem (CID 58178243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).