2-(6-nitro-1,3-benzothiazol-2-yl)phenol

C13H8N2O3S — CID 162639439

IUPAC2-(6-nitro-1,3-benzothiazol-2-yl)phenol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C13H8N2O3S/c16-11-4-2-1-3-9(11)13-14-10-6-5-8(15(17)18)7-12(10)19-13/h1-7,16H
InChIKeyFTSCJKZKJRDECS-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.58
Rot. Bonds2

About 2-(6-nitro-1,3-benzothiazol-2-yl)phenol

2-(6-nitro-1,3-benzothiazol-2-yl)phenol (PubChem CID 162639439) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(6-nitro-1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name2-(6-nitro-1,3-benzothiazol-2-yl)phenol
PubChem CID162639439
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name2-(6-nitro-1,3-benzothiazol-2-yl)phenol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C13H8N2O3S/c16-11-4-2-1-3-9(11)13-14-10-6-5-8(15(17)18)7-12(10)19-13/h1-7,16H
InChIKeyFTSCJKZKJRDECS-UHFFFAOYSA-N
XLogP3.58
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
CID 166555407
CID 166555407
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
CID 101494217
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
CID 162407002
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(4-nitrophenyl)ethanone
CID 159116442
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 2-(6-nitro-1,3-benzothiazol-2-yl)phenol (CID 162639439) is 2-(6-nitro-1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 2-(6-nitro-1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 2-(6-nitro-1,3-benzothiazol-2-yl)phenol is O=[N+]([O-])c1ccc2nc(-c3ccccc3O)sc2c1.
What is the InChIKey of 2-(6-nitro-1,3-benzothiazol-2-yl)phenol?
The InChIKey is FTSCJKZKJRDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-11-4-2-1-3-9(11)13-14-10-6-5-8(15(17)18)7-12(10)19-13/h1-7,16H.
What are the key properties of 2-(6-nitro-1,3-benzothiazol-2-yl)phenol?
2-(6-nitro-1,3-benzothiazol-2-yl)phenol has a molecular weight of 272.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 162639439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).