(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine

C14H9FN2OS — CID 136862914

IUPAC(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccccc1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H9FN2OS/c15-10-5-6-12-13(7-10)19-14(17-12)11-4-2-1-3-9(11)8-16-18/h1-8,18H/b16-8+
InChIKeyJQKMRZXIOJRLHM-LZYBPNLTSA-N
MW272.30 g/mol
LogP3.91
Rot. Bonds2

About (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine

(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine (PubChem CID 136862914) has the molecular formula C14H9FN2OS and a molecular weight of 272.30 g/mol. Its IUPAC name is (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
PubChem CID136862914
Molecular FormulaC14H9FN2OS
Molecular Weight272.30 g/mol
Exact Mass272.04
IUPAC Name(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccccc1-c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H9FN2OS/c15-10-5-6-12-13(7-10)19-14(17-12)11-4-2-1-3-9(11)8-16-18/h1-8,18H/b16-8+
InChIKeyJQKMRZXIOJRLHM-LZYBPNLTSA-N
XLogP3.91
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.91
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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Related Compounds

2-bromo-6-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148412
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148767
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
(NE)-N-[(2,4-difluorophenyl)methylidene]hydroxylamine
CID 15057456
N-[(2,4-difluorophenyl)methylidene]hydroxylamine
CID 53395027
2-(1,2-dihydroacenaphthylen-5-yl)-6-fluoro-1,3-benzothiazole
CID 91678767
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline
CID 110826350
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 50849830
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine (CID 136862914) is (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine is O/N=C/c1ccccc1-c1nc2ccc(F)cc2s1.
What is the InChIKey of (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine?
The InChIKey is JQKMRZXIOJRLHM-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H9FN2OS/c15-10-5-6-12-13(7-10)19-14(17-12)11-4-2-1-3-9(11)8-16-18/h1-8,18H/b16-8+.
What are the key properties of (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine has a molecular weight of 272.30 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 136862914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).