5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline

C19H20N2O3S — CID 58178293

IUPAC5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(C)c1OC
InChIInChI=1S/C19H20N2O3S/c1-11-7-13(9-16(22-2)19(11)23-3)18-14(10-24-21-18)12-5-6-17(25-4)15(20)8-12/h5-10H,20H2,1-4H3
InChIKeyAKWHVQJUNSGVIX-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.64
Rot. Bonds5

About 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline

5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (PubChem CID 58178293) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
PubChem CID58178293
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
SMILESCOc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(C)c1OC
InChIInChI=1S/C19H20N2O3S/c1-11-7-13(9-16(22-2)19(11)23-3)18-14(10-24-21-18)12-5-6-17(25-4)15(20)8-12/h5-10H,20H2,1-4H3
InChIKeyAKWHVQJUNSGVIX-UHFFFAOYSA-N
XLogP4.64
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.64
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 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The IUPAC name of 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline (CID 58178293) is 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline.
What is the SMILES notation for 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The canonical SMILES for 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is COc1cc(-c2nocc2-c2ccc(SC)c(N)c2)cc(C)c1OC.
What is the InChIKey of 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
The InChIKey is AKWHVQJUNSGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-7-13(9-16(22-2)19(11)23-3)18-14(10-24-21-18)12-5-6-17(25-4)15(20)8-12/h5-10H,20H2,1-4H3.
What are the key properties of 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline?
5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline has a molecular weight of 356.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline is sourced from PubChem (CID 58178293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).