5-nitro-3-phenyl-1,2-benzothiazole

C13H8N2O2S — CID 12614594

IUPAC5-nitro-3-phenyl-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc2snc(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N2O2S/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H
InChIKeySYHCQVAIUVGTBQ-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.87
Rot. Bonds2

About 5-nitro-3-phenyl-1,2-benzothiazole

5-nitro-3-phenyl-1,2-benzothiazole (PubChem CID 12614594) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1,2-benzothiazole.

Molecular Properties

Compound Name5-nitro-3-phenyl-1,2-benzothiazole
PubChem CID12614594
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name5-nitro-3-phenyl-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc2snc(-c3ccccc3)c2c1
InChIInChI=1S/C13H8N2O2S/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H
InChIKeySYHCQVAIUVGTBQ-UHFFFAOYSA-N
XLogP3.87
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-3-phenyl-1,2-benzothiazole?
The IUPAC name of 5-nitro-3-phenyl-1,2-benzothiazole (CID 12614594) is 5-nitro-3-phenyl-1,2-benzothiazole.
What is the SMILES notation for 5-nitro-3-phenyl-1,2-benzothiazole?
The canonical SMILES for 5-nitro-3-phenyl-1,2-benzothiazole is O=[N+]([O-])c1ccc2snc(-c3ccccc3)c2c1.
What is the InChIKey of 5-nitro-3-phenyl-1,2-benzothiazole?
The InChIKey is SYHCQVAIUVGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-15(17)10-6-7-12-11(8-10)13(14-18-12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-3-phenyl-1,2-benzothiazole?
5-nitro-3-phenyl-1,2-benzothiazole has a molecular weight of 256.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1,2-benzothiazole is sourced from PubChem (CID 12614594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).