6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole

C18H11N3O4S — CID 56575187

IUPAC6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Oc3ccc(Oc4ccccn4)cc3)sc2c1
InChIInChI=1S/C18H11N3O4S/c22-21(23)12-4-9-15-16(11-12)26-18(20-15)25-14-7-5-13(6-8-14)24-17-3-1-2-10-19-17/h1-11H
InChIKeyURWKZOATNDKCST-UHFFFAOYSA-N
MW365.37 g/mol
LogP5.18
Rot. Bonds5

About 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole

6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole (PubChem CID 56575187) has the molecular formula C18H11N3O4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
PubChem CID56575187
Molecular FormulaC18H11N3O4S
Molecular Weight365.37 g/mol
Exact Mass365.05
IUPAC Name6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Oc3ccc(Oc4ccccn4)cc3)sc2c1
InChIInChI=1S/C18H11N3O4S/c22-21(23)12-4-9-15-16(11-12)26-18(20-15)25-14-7-5-13(6-8-14)24-17-3-1-2-10-19-17/h1-11H
InChIKeyURWKZOATNDKCST-UHFFFAOYSA-N
XLogP5.18
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
CID 58737219
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
6-[(5-nitro-2-pyridinyl)oxy]quinoline
CID 47082227
benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
CID 11359429
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
2-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061512
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole (CID 56575187) is 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Oc3ccc(Oc4ccccn4)cc3)sc2c1.
What is the InChIKey of 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole?
The InChIKey is URWKZOATNDKCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4S/c22-21(23)12-4-9-15-16(11-12)26-18(20-15)25-14-7-5-13(6-8-14)24-17-3-1-2-10-19-17/h1-11H.
What are the key properties of 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole?
6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole has a molecular weight of 365.37 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(4-pyridin-2-yloxyphenoxy)-1,3-benzothiazole is sourced from PubChem (CID 56575187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).