6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine

C10H11N3O4S — CID 135416146

IUPAC6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine
SMILESCC(C)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O4S/c1-6(2)11-10-8-4-3-7(13(14)15)5-9(8)18(16,17)12-10/h3-6H,1-2H3,(H,11,12)
InChIKeyQMAZUDVLWSCNIP-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.04
Rot. Bonds2

About 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine

6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine (PubChem CID 135416146) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine
PubChem CID135416146
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine
SMILESCC(C)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O4S/c1-6(2)11-10-8-4-3-7(13(14)15)5-9(8)18(16,17)12-10/h3-6H,1-2H3,(H,11,12)
InChIKeyQMAZUDVLWSCNIP-UHFFFAOYSA-N
XLogP1.04
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine?
The IUPAC name of 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine (CID 135416146) is 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine?
The canonical SMILES for 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine is CC(C)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine?
The InChIKey is QMAZUDVLWSCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6(2)11-10-8-4-3-7(13(14)15)5-9(8)18(16,17)12-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine?
6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine has a molecular weight of 269.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-N-propan-2-yl-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).