(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine

C15H13N2OS+ — CID 5478158

IUPAC(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
SMILESO/N=C(\C[n+]1csc2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2OS/c18-16-13(12-6-2-1-3-7-12)10-17-11-19-15-9-5-4-8-14(15)17/h1-9,11H,10H2/p+1/b16-13+
InChIKeyDMLCEPIVJGIKCI-DTQAZKPQSA-O
MW269.35 g/mol
LogP3.07
Rot. Bonds3

About (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine

(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine (PubChem CID 5478158) has the molecular formula C15H13N2OS+ and a molecular weight of 269.35 g/mol. Its IUPAC name is (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
PubChem CID5478158
Molecular FormulaC15H13N2OS+
Molecular Weight269.35 g/mol
Exact Mass269.07
IUPAC Name(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
SMILESO/N=C(\C[n+]1csc2ccccc21)c1ccccc1
InChIInChI=1S/C15H12N2OS/c18-16-13(12-6-2-1-3-7-12)10-17-11-19-15-9-5-4-8-14(15)17/h1-9,11H,10H2/p+1/b16-13+
InChIKeyDMLCEPIVJGIKCI-DTQAZKPQSA-O
XLogP3.07
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
copper;2-hydroxyimino-2-phenylethanol
CID 88811267
(NZ)-N-(2-chloro-1-phenylethylidene)hydroxylamine
CID 139192653
3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
CID 134863341
CID 134863341
3-phenacyl-1,3-benzothiazol-3-ium-4-carbonitrile
CID 139744211
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
CID 177422665
(NZ)-N-[(5Z)-5-hydroxyimino-1,3,5-triphenylpentylidene]hydroxylamine
CID 74229627
acetic acid;2-hydroxyimino-2-phenylethanol
CID 57373390
N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide
CID 54601853

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine (CID 5478158) is (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine is O/N=C(\C[n+]1csc2ccccc21)c1ccccc1.
What is the InChIKey of (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine?
The InChIKey is DMLCEPIVJGIKCI-DTQAZKPQSA-O. The full InChI is InChI=1S/C15H12N2OS/c18-16-13(12-6-2-1-3-7-12)10-17-11-19-15-9-5-4-8-14(15)17/h1-9,11H,10H2/p+1/b16-13+.
What are the key properties of (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine?
(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine has a molecular weight of 269.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 5478158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).