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

C12H15N3O4S — CID 135433304

IUPAC6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine
SMILESCCC(CC)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O4S/c1-3-8(4-2)13-12-10-6-5-9(15(16)17)7-11(10)20(18,19)14-12/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyFNBZANSTWMJZTO-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.82
Rot. Bonds4

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

6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine (PubChem CID 135433304) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine
PubChem CID135433304
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine
SMILESCCC(CC)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O4S/c1-3-8(4-2)13-12-10-6-5-9(15(16)17)7-11(10)20(18,19)14-12/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeyFNBZANSTWMJZTO-UHFFFAOYSA-N
XLogP1.82
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.82
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-pentan-3-yl-1,2-benzothiazol-3-imine?
The IUPAC name of 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine (CID 135433304) is 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine?
The canonical SMILES for 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine is CCC(CC)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine?
The InChIKey is FNBZANSTWMJZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-8(4-2)13-12-10-6-5-9(15(16)17)7-11(10)20(18,19)14-12/h5-8H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine?
6-nitro-1,1-dioxo-N-pentan-3-yl-1,2-benzothiazol-3-imine has a molecular weight of 297.34 g/mol, XLogP of 1.82, 4 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-pentan-3-yl-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135433304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).