6-nitro-4-phenoxy-1,2-benzothiazole

C13H8N2O3S — CID 86232717

IUPAC6-nitro-4-phenoxy-1,2-benzothiazole
SMILESO=[N+]([O-])c1cc(Oc2ccccc2)c2cnsc2c1
InChIInChI=1S/C13H8N2O3S/c16-15(17)9-6-12(11-8-14-19-13(11)7-9)18-10-4-2-1-3-5-10/h1-8H
InChIKeyFYMNQCTUQKATHG-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.00
Rot. Bonds3

About 6-nitro-4-phenoxy-1,2-benzothiazole

6-nitro-4-phenoxy-1,2-benzothiazole (PubChem CID 86232717) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 6-nitro-4-phenoxy-1,2-benzothiazole.

Molecular Properties

Compound Name6-nitro-4-phenoxy-1,2-benzothiazole
PubChem CID86232717
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name6-nitro-4-phenoxy-1,2-benzothiazole
SMILESO=[N+]([O-])c1cc(Oc2ccccc2)c2cnsc2c1
InChIInChI=1S/C13H8N2O3S/c16-15(17)9-6-12(11-8-14-19-13(11)7-9)18-10-4-2-1-3-5-10/h1-8H
InChIKeyFYMNQCTUQKATHG-UHFFFAOYSA-N
XLogP4.00
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
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 6-nitro-4-phenoxy-1,2-benzothiazole?
The IUPAC name of 6-nitro-4-phenoxy-1,2-benzothiazole (CID 86232717) is 6-nitro-4-phenoxy-1,2-benzothiazole.
What is the SMILES notation for 6-nitro-4-phenoxy-1,2-benzothiazole?
The canonical SMILES for 6-nitro-4-phenoxy-1,2-benzothiazole is O=[N+]([O-])c1cc(Oc2ccccc2)c2cnsc2c1.
What is the InChIKey of 6-nitro-4-phenoxy-1,2-benzothiazole?
The InChIKey is FYMNQCTUQKATHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-15(17)9-6-12(11-8-14-19-13(11)7-9)18-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 6-nitro-4-phenoxy-1,2-benzothiazole?
6-nitro-4-phenoxy-1,2-benzothiazole has a molecular weight of 272.29 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-phenoxy-1,2-benzothiazole is sourced from PubChem (CID 86232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).