(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine

C9H9N3OS — CID 86767320

IUPAC(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H9N3OS/c1-5(12-13)6-2-3-7-8(4-6)14-9(10)11-7/h2-4,13H,1H3,(H2,10,11)/b12-5+
InChIKeyZQTZTDPTMOJPDU-LFYBBSHMSA-N
MW207.26 g/mol
LogP2.08
Rot. Bonds1

About (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine

(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine (PubChem CID 86767320) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine
PubChem CID86767320
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H9N3OS/c1-5(12-13)6-2-3-7-8(4-6)14-9(10)11-7/h2-4,13H,1H3,(H2,10,11)/b12-5+
InChIKeyZQTZTDPTMOJPDU-LFYBBSHMSA-N
XLogP2.08
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-amino-N'-hydrazinyl-1,3-benzothiazole-6-carboximidamide
CID 170733892
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-amino-N-(diaminomethylidene)-1,3-benzothiazole-6-carboxamide
CID 15290270
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
2-amino-N-methyl-N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 113498617
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane
CID 172962909
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
2-amino-N-methyl-N-(4-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 65349067
2-amino-N,N-bis(2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 60655171
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine (CID 86767320) is (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine is C/C(=N\O)c1ccc2nc(N)sc2c1.
What is the InChIKey of (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine?
The InChIKey is ZQTZTDPTMOJPDU-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-5(12-13)6-2-3-7-8(4-6)14-9(10)11-7/h2-4,13H,1H3,(H2,10,11)/b12-5+.
What are the key properties of (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine has a molecular weight of 207.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 86767320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).