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

C13H13N3O4S — CID 36658678

IUPAC1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one
SMILESCCCc1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C13H13N3O4S/c1-2-5-11-14-12(20-15-11)8-16-13(17)9-6-3-4-7-10(9)21(16,18)19/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOQAYVTOJFWEFDM-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.37
Rot. Bonds4

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

1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one (PubChem CID 36658678) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one
PubChem CID36658678
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one
SMILESCCCc1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C13H13N3O4S/c1-2-5-11-14-12(20-15-11)8-16-13(17)9-6-3-4-7-10(9)21(16,18)19/h3-4,6-7H,2,5,8H2,1H3
InChIKeyOQAYVTOJFWEFDM-UHFFFAOYSA-N
XLogP1.37
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one (CID 36658678) is 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one is CCCc1noc(CN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is OQAYVTOJFWEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-5-11-14-12(20-15-11)8-16-13(17)9-6-3-4-7-10(9)21(16,18)19/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 307.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 36658678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).