(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine

C8H6N2OS — CID 136948288

IUPAC(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine
SMILESO/N=C/c1nsc2ccccc12
InChIInChI=1S/C8H6N2OS/c11-9-5-7-6-3-1-2-4-8(6)12-10-7/h1-5,11H/b9-5+
InChIKeyUYRQFGQVPMBCNC-WEVVVXLNSA-N
MW178.22 g/mol
LogP2.10
Rot. Bonds1

About (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine

(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine (PubChem CID 136948288) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine
PubChem CID136948288
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine
SMILESO/N=C/c1nsc2ccccc12
InChIInChI=1S/C8H6N2OS/c11-9-5-7-6-3-1-2-4-8(6)12-10-7/h1-5,11H/b9-5+
InChIKeyUYRQFGQVPMBCNC-WEVVVXLNSA-N
XLogP2.10
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine (CID 136948288) is (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine is O/N=C/c1nsc2ccccc12.
What is the InChIKey of (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine?
The InChIKey is UYRQFGQVPMBCNC-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-9-5-7-6-3-1-2-4-8(6)12-10-7/h1-5,11H/b9-5+.
What are the key properties of (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine?
(NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine has a molecular weight of 178.22 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1,2-benzothiazol-3-ylmethylidene)hydroxylamine is sourced from PubChem (CID 136948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).