2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide

C12H12N4O4S — CID 163135654

IUPAC2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
SMILESCC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O
InChIInChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,16,19H,1-2H3/b13-12-
InChIKeyHVNDWBUHFOVIRZ-SEYXRHQNSA-N
MW308.32 g/mol
LogP-0.01
Rot. Bonds3

About 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide

2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163135654) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
PubChem CID163135654
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
SMILESCC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O
InChIInChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,16,19H,1-2H3/b13-12-
InChIKeyHVNDWBUHFOVIRZ-SEYXRHQNSA-N
XLogP-0.01
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 698443
5-Acetyl-2-imino-3-(2-nitrophenyl)-1,3,4-thiadiazoline
CID 2753572
5-Acetyl-3-(2-nitrophenyl)-2-(2-oxo-1-azapropylidene)-1,3,4-thiadiazoline
CID 2753577
N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide
CID 4548887
(NE)-N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]nitrous amide
CID 6146866
5-Acetyl-3-(2-nitrophenyl)-2-(nitrosoazamethylene)-1,3,4-thiadiazoline
CID 9676379
N-(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)acetamide
CID 12488758
N-[5-acetyl-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide
CID 21786174
N-[5-acetyl-3-(3-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide
CID 21786176
2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
CID 163129521
1-[5-Acetylimino-4-(2-nitrophenyl)-1,3,4-thiadiazolidin-2-ylidene]ethanolate
CID 163135655

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide (CID 163135654) is 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide is CC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is HVNDWBUHFOVIRZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6,16,19H,1-2H3/b13-12-.
What are the key properties of 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 308.32 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163135654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).