3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol

C12H13N3O4S — CID 110456257

IUPAC3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol
SMILESO=S1(=O)CCC(Nc2nnc(-c3cccc(O)c3)o2)C1
InChIInChI=1S/C12H13N3O4S/c16-10-3-1-2-8(6-10)11-14-15-12(19-11)13-9-4-5-20(17,18)7-9/h1-3,6,9,16H,4-5,7H2,(H,13,15)
InChIKeyITKJSAKWSAULGK-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.04
Rot. Bonds3

About 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol

3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 110456257) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol
PubChem CID110456257
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol
SMILESO=S1(=O)CCC(Nc2nnc(-c3cccc(O)c3)o2)C1
InChIInChI=1S/C12H13N3O4S/c16-10-3-1-2-8(6-10)11-14-15-12(19-11)13-9-4-5-20(17,18)7-9/h1-3,6,9,16H,4-5,7H2,(H,13,15)
InChIKeyITKJSAKWSAULGK-UHFFFAOYSA-N
XLogP1.04
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 110456253
[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521221
N-cyclopropyl-5-(3-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 83886680
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106959070
1,1-dioxo-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]thiolan-3-amine
CID 110653681
N-(1,1-dioxothiolan-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4572602
5-(3-methylsulfonylphenyl)-N-(oxolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 167851989
4-[[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoic acid
CID 110456418
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 31479026
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 110651696
(1,1-dioxothiolan-3-yl)-(3-hydroxyphenyl)azanium chloride
CID 21206268

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol (CID 110456257) is 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol is O=S1(=O)CCC(Nc2nnc(-c3cccc(O)c3)o2)C1.
What is the InChIKey of 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is ITKJSAKWSAULGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-10-3-1-2-8(6-10)11-14-15-12(19-11)13-9-4-5-20(17,18)7-9/h1-3,6,9,16H,4-5,7H2,(H,13,15).
What are the key properties of 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol?
3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 295.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,1-dioxothiolan-3-yl)amino]-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 110456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).