5,6-dinitro-4-phenyl-1,3-benzothiazole

C13H7N3O4S — CID 54264304

IUPAC5,6-dinitro-4-phenyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc2scnc2c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O4S/c17-15(18)9-6-10-12(14-7-21-10)11(13(9)16(19)20)8-4-2-1-3-5-8/h1-7H
InChIKeyAULJPPNHVDKEOH-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.78
Rot. Bonds3

About 5,6-dinitro-4-phenyl-1,3-benzothiazole

5,6-dinitro-4-phenyl-1,3-benzothiazole (PubChem CID 54264304) has the molecular formula C13H7N3O4S and a molecular weight of 301.28 g/mol. Its IUPAC name is 5,6-dinitro-4-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-dinitro-4-phenyl-1,3-benzothiazole
PubChem CID54264304
Molecular FormulaC13H7N3O4S
Molecular Weight301.28 g/mol
Exact Mass301.02
IUPAC Name5,6-dinitro-4-phenyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc2scnc2c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O4S/c17-15(18)9-6-10-12(14-7-21-10)11(13(9)16(19)20)8-4-2-1-3-5-8/h1-7H
InChIKeyAULJPPNHVDKEOH-UHFFFAOYSA-N
XLogP3.78
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,6-dinitro-4-phenyl-1,3-benzothiazole?
The IUPAC name of 5,6-dinitro-4-phenyl-1,3-benzothiazole (CID 54264304) is 5,6-dinitro-4-phenyl-1,3-benzothiazole.
What is the SMILES notation for 5,6-dinitro-4-phenyl-1,3-benzothiazole?
The canonical SMILES for 5,6-dinitro-4-phenyl-1,3-benzothiazole is O=[N+]([O-])c1cc2scnc2c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5,6-dinitro-4-phenyl-1,3-benzothiazole?
The InChIKey is AULJPPNHVDKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4S/c17-15(18)9-6-10-12(14-7-21-10)11(13(9)16(19)20)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 5,6-dinitro-4-phenyl-1,3-benzothiazole?
5,6-dinitro-4-phenyl-1,3-benzothiazole has a molecular weight of 301.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-4-phenyl-1,3-benzothiazole is sourced from PubChem (CID 54264304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).