N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine

C18H19N2O2S- — CID 163937987

IUPACN-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine
SMILESCC(C)(C)Cc1ccc(-c2nc3ccc(N([O-])O)cc3s2)cc1
InChIInChI=1S/C18H19N2O2S/c1-18(2,3)11-12-4-6-13(7-5-12)17-19-15-9-8-14(20(21)22)10-16(15)23-17/h4-10,21H,11H2,1-3H3/q-1
InChIKeyZEURTINPBABVRW-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.25
Rot. Bonds3

About N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine

N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine (PubChem CID 163937987) has the molecular formula C18H19N2O2S- and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine
PubChem CID163937987
Molecular FormulaC18H19N2O2S-
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC NameN-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine
SMILESCC(C)(C)Cc1ccc(-c2nc3ccc(N([O-])O)cc3s2)cc1
InChIInChI=1S/C18H19N2O2S/c1-18(2,3)11-12-4-6-13(7-5-12)17-19-15-9-8-14(20(21)22)10-16(15)23-17/h4-10,21H,11H2,1-3H3/q-1
InChIKeyZEURTINPBABVRW-UHFFFAOYSA-N
XLogP5.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1,3-benzothiazol-6-yl)-N-oxidohydroxylamine
CID 163173457
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
N,N-dimethyl-2-[4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]phenyl]-1,3-benzothiazol-6-amine
CID 166127061
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 166127103
2,4,6-tris[4-(2,2-dimethylpropyl)phenyl]-1,3,5-triazine
CID 140828529

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine (CID 163937987) is N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine is CC(C)(C)Cc1ccc(-c2nc3ccc(N([O-])O)cc3s2)cc1.
What is the InChIKey of N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine?
The InChIKey is ZEURTINPBABVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O2S/c1-18(2,3)11-12-4-6-13(7-5-12)17-19-15-9-8-14(20(21)22)10-16(15)23-17/h4-10,21H,11H2,1-3H3/q-1.
What are the key properties of N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine?
N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine has a molecular weight of 327.43 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-benzothiazol-6-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 163937987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).