2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H15N3O5S — CID 18136323

IUPAC2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOc1ccccc1-c1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C18H15N3O5S/c1-2-25-14-9-5-3-7-12(14)17-19-16(26-20-17)11-21-18(22)13-8-4-6-10-15(13)27(21,23)24/h3-10H,2,11H2,1H3
InChIKeyYRISPXWLVDMDIV-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.48
Rot. Bonds5

About 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 18136323) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID18136323
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOc1ccccc1-c1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C18H15N3O5S/c1-2-25-14-9-5-3-7-12(14)17-19-16(26-20-17)11-21-18(22)13-8-4-6-10-15(13)27(21,23)24/h3-10H,2,11H2,1H3
InChIKeyYRISPXWLVDMDIV-UHFFFAOYSA-N
XLogP2.48
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one
CID 36658678
1-cyclohexyl-3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 34609674
(2R)-4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 95082064
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
CID 30850052
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 9138081
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 17446085
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921477

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 18136323) is 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCOc1ccccc1-c1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YRISPXWLVDMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-2-25-14-9-5-3-7-12(14)17-19-16(26-20-17)11-21-18(22)13-8-4-6-10-15(13)27(21,23)24/h3-10H,2,11H2,1H3.
What are the key properties of 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 385.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 18136323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).