2-ethyl-5-nitro-1,2-benzothiazol-3-one

C9H8N2O3S — CID 21281700

IUPAC2-ethyl-5-nitro-1,2-benzothiazol-3-one
SMILESCCn1sc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C9H8N2O3S/c1-2-10-9(12)7-5-6(11(13)14)3-4-8(7)15-10/h3-5H,2H2,1H3
InChIKeyPARJDKVENWLGLN-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.99
Rot. Bonds2

About 2-ethyl-5-nitro-1,2-benzothiazol-3-one

2-ethyl-5-nitro-1,2-benzothiazol-3-one (PubChem CID 21281700) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-ethyl-5-nitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-nitro-1,2-benzothiazol-3-one
PubChem CID21281700
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-ethyl-5-nitro-1,2-benzothiazol-3-one
SMILESCCn1sc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C9H8N2O3S/c1-2-10-9(12)7-5-6(11(13)14)3-4-8(7)15-10/h3-5H,2H2,1H3
InChIKeyPARJDKVENWLGLN-UHFFFAOYSA-N
XLogP1.99
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.99
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 2-ethyl-5-nitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-ethyl-5-nitro-1,2-benzothiazol-3-one (CID 21281700) is 2-ethyl-5-nitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-ethyl-5-nitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-ethyl-5-nitro-1,2-benzothiazol-3-one is CCn1sc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-ethyl-5-nitro-1,2-benzothiazol-3-one?
The InChIKey is PARJDKVENWLGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-2-10-9(12)7-5-6(11(13)14)3-4-8(7)15-10/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-5-nitro-1,2-benzothiazol-3-one?
2-ethyl-5-nitro-1,2-benzothiazol-3-one has a molecular weight of 224.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 21281700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).