2-(4-nitrophenyl)-1,3-benzothiazol-6-ol

C13H8N2O3S — CID 10890999

IUPAC2-(4-nitrophenyl)-1,3-benzothiazol-6-ol
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C13H8N2O3S/c16-10-5-6-11-12(7-10)19-13(14-11)8-1-3-9(4-2-8)15(17)18/h1-7,16H
InChIKeyGYQGDDBYYWQCAW-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.58
Rot. Bonds2

About 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol

2-(4-nitrophenyl)-1,3-benzothiazol-6-ol (PubChem CID 10890999) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-benzothiazol-6-ol
PubChem CID10890999
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name2-(4-nitrophenyl)-1,3-benzothiazol-6-ol
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIInChI=1S/C13H8N2O3S/c16-10-5-6-11-12(7-10)19-13(14-11)8-1-3-9(4-2-8)15(17)18/h1-7,16H
InChIKeyGYQGDDBYYWQCAW-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol (CID 10890999) is 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol is O=[N+]([O-])c1ccc(-c2nc3ccc(O)cc3s2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol?
The InChIKey is GYQGDDBYYWQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-10-5-6-11-12(7-10)19-13(14-11)8-1-3-9(4-2-8)15(17)18/h1-7,16H.
What are the key properties of 2-(4-nitrophenyl)-1,3-benzothiazol-6-ol?
2-(4-nitrophenyl)-1,3-benzothiazol-6-ol 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-(4-nitrophenyl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 10890999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).