3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

C11H13N3O4S — CID 128516991

IUPAC3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccon3)no2)C1
InChIInChI=1S/C11H13N3O4S/c15-19(16)5-1-2-8(7-19)6-10-12-11(14-18-10)9-3-4-17-13-9/h3-4,8H,1-2,5-7H2
InChIKeyZQMIHEMROCUNDY-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.09
Rot. Bonds3

About 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (PubChem CID 128516991) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
PubChem CID128516991
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccon3)no2)C1
InChIInChI=1S/C11H13N3O4S/c15-19(16)5-1-2-8(7-19)6-10-12-11(14-18-10)9-3-4-17-13-9/h3-4,8H,1-2,5-7H2
InChIKeyZQMIHEMROCUNDY-UHFFFAOYSA-N
XLogP1.09
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide with MolForge

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Related Compounds

3-[[3-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995330
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
3-[[3-[1-(2,4-difluorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
CID 138995317
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
CID 115086290
3-[[3-[cyclopropyl(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]thiolane 1,1-dioxide
CID 119049804
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 126840136
3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518747

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (CID 128516991) is 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2nc(-c3ccon3)no2)C1.
What is the InChIKey of 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The InChIKey is ZQMIHEMROCUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-19(16)5-1-2-8(7-19)6-10-12-11(14-18-10)9-3-4-17-13-9/h3-4,8H,1-2,5-7H2.
What are the key properties of 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide has a molecular weight of 283.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 128516991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).