N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide

C9H8N4O3S — CID 119092616

IUPACN'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide
SMILESN/C(Cc1nsc2cc([N+](=O)[O-])ccc12)=N\O
InChIInChI=1S/C9H8N4O3S/c10-9(11-14)4-7-6-2-1-5(13(15)16)3-8(6)17-12-7/h1-3,14H,4H2,(H2,10,11)
InChIKeyUBFXJWBUPXGBKV-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.49
Rot. Bonds3

About N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide

N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide (PubChem CID 119092616) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide
PubChem CID119092616
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC NameN'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide
SMILESN/C(Cc1nsc2cc([N+](=O)[O-])ccc12)=N\O
InChIInChI=1S/C9H8N4O3S/c10-9(11-14)4-7-6-2-1-5(13(15)16)3-8(6)17-12-7/h1-3,14H,4H2,(H2,10,11)
InChIKeyUBFXJWBUPXGBKV-UHFFFAOYSA-N
XLogP1.49
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(3-nitrophenyl)ethanimidamide
CID 87295846
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 10807060
N'-hydroxy-2-(4-nitrophenoxy)ethanimidamide
CID 17052821
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
N'-hydroxy-3-(6-nitrobenzimidazol-1-yl)propanimidamide
CID 91622335
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777
5-nitro-3-prop-2-enoxy-1,2-benzothiazole
CID 119089312
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide?
The IUPAC name of N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide (CID 119092616) is N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide?
The canonical SMILES for N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide is N/C(Cc1nsc2cc([N+](=O)[O-])ccc12)=N\O.
What is the InChIKey of N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide?
The InChIKey is UBFXJWBUPXGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c10-9(11-14)4-7-6-2-1-5(13(15)16)3-8(6)17-12-7/h1-3,14H,4H2,(H2,10,11).
What are the key properties of N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide?
N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide has a molecular weight of 252.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide is sourced from PubChem (CID 119092616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).