6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C20H19N3O5S2 — CID 45498397

IUPAC6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(SC)cc3)no1)C(=O)CO2
InChIInChI=1S/C20H19N3O5S2/c1-3-30(25,26)15-8-9-17-16(10-15)23(19(24)12-27-17)11-18-21-20(22-28-18)13-4-6-14(29-2)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyPLBUCUKSCVPNDE-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.18
Rot. Bonds6

About 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 45498397) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID45498397
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(SC)cc3)no1)C(=O)CO2
InChIInChI=1S/C20H19N3O5S2/c1-3-30(25,26)15-8-9-17-16(10-15)23(19(24)12-27-17)11-18-21-20(22-28-18)13-4-6-14(29-2)7-5-13/h4-10H,3,11-12H2,1-2H3
InChIKeyPLBUCUKSCVPNDE-UHFFFAOYSA-N
XLogP3.18
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 45498397) is 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(SC)cc3)no1)C(=O)CO2.
What is the InChIKey of 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is PLBUCUKSCVPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-30(25,26)15-8-9-17-16(10-15)23(19(24)12-27-17)11-18-21-20(22-28-18)13-4-6-14(29-2)7-5-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 445.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 45498397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).