4-nitro-2-phenyl-1,2-benzothiazol-3-one

C13H8N2O3S — CID 22416238

IUPAC4-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cccc2sn1-c1ccccc1
InChIInChI=1S/C13H8N2O3S/c16-13-12-10(15(17)18)7-4-8-11(12)19-14(13)9-5-2-1-3-6-9/h1-8H
InChIKeyJFAXSXZDFKEUKG-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.96
Rot. Bonds2

About 4-nitro-2-phenyl-1,2-benzothiazol-3-one

4-nitro-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 22416238) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 4-nitro-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-nitro-2-phenyl-1,2-benzothiazol-3-one
PubChem CID22416238
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name4-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cccc2sn1-c1ccccc1
InChIInChI=1S/C13H8N2O3S/c16-13-12-10(15(17)18)7-4-8-11(12)19-14(13)9-5-2-1-3-6-9/h1-8H
InChIKeyJFAXSXZDFKEUKG-UHFFFAOYSA-N
XLogP2.96
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.96
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 4-nitro-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-nitro-2-phenyl-1,2-benzothiazol-3-one (CID 22416238) is 4-nitro-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-nitro-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-nitro-2-phenyl-1,2-benzothiazol-3-one is O=c1c2c([N+](=O)[O-])cccc2sn1-c1ccccc1.
What is the InChIKey of 4-nitro-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is JFAXSXZDFKEUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13-12-10(15(17)18)7-4-8-11(12)19-14(13)9-5-2-1-3-6-9/h1-8H.
What are the key properties of 4-nitro-2-phenyl-1,2-benzothiazol-3-one?
4-nitro-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 272.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 22416238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).