(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine

C12H8N4OS — CID 166626948

IUPAC(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1cnccn1)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4OS/c17-16-11(9-7-13-5-6-14-9)12-15-8-3-1-2-4-10(8)18-12/h1-7,17H/b16-11+
InChIKeyHWDGEUIAYGXRDE-LFIBNONCSA-N
MW256.29 g/mol
LogP2.31
Rot. Bonds2

About (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine

(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine (PubChem CID 166626948) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine
PubChem CID166626948
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine
SMILESO/N=C(\c1cnccn1)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4OS/c17-16-11(9-7-13-5-6-14-9)12-15-8-3-1-2-4-10(8)18-12/h1-7,17H/b16-11+
InChIKeyHWDGEUIAYGXRDE-LFIBNONCSA-N
XLogP2.31
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine (CID 166626948) is (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine is O/N=C(\c1cnccn1)c1nc2ccccc2s1.
What is the InChIKey of (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine?
The InChIKey is HWDGEUIAYGXRDE-LFIBNONCSA-N. The full InChI is InChI=1S/C12H8N4OS/c17-16-11(9-7-13-5-6-14-9)12-15-8-3-1-2-4-10(8)18-12/h1-7,17H/b16-11+.
What are the key properties of (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine?
(NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine has a molecular weight of 256.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1,3-benzothiazol-2-yl(pyrazin-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 166626948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).