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

C10H10N4O3S — CID 163129521

IUPAC2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O
InChIInChI=1S/C10H10N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11,14,16H,1H3/b11-10-
InChIKeyFPJYYVXAPALLQZ-KHPPLWFESA-N
MW266.28 g/mol
LogP0.02
Rot. Bonds3

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

2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163129521) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
PubChem CID163129521
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O
InChIInChI=1S/C10H10N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11,14,16H,1H3/b11-10-
InChIKeyFPJYYVXAPALLQZ-KHPPLWFESA-N
XLogP0.02
TPSA106.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide (CID 163129521) is 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide is [H]/N=c1\sc(C(C)=O)nn1-c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is FPJYYVXAPALLQZ-KHPPLWFESA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-6(15)9-12-13(10(11)18-9)7-4-2-3-5-8(7)14(16)17/h2-5,11,14,16H,1H3/b11-10-.
What are the key properties of 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide?
2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 266.28 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-imino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163129521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).