N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C14H11N3O4S — CID 135401812

IUPACN-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\Cc1ccccc1
InChIInChI=1S/C14H11N3O4S/c18-17(19)11-6-7-12-13(8-11)22(20,21)16-14(12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyNMXHWBJFXJQAFO-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.83
Rot. Bonds3

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

N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135401812) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135401812
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\Cc1ccccc1
InChIInChI=1S/C14H11N3O4S/c18-17(19)11-6-7-12-13(8-11)22(20,21)16-14(12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyNMXHWBJFXJQAFO-UHFFFAOYSA-N
XLogP1.83
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.83
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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Related Compounds

6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
CID 135611278
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 135634833
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
N-(2-butoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135634827
2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
CID 135439327
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135403714
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]
CID 102189646
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135401812) is N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\Cc1ccccc1.
What is the InChIKey of N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is NMXHWBJFXJQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-17(19)11-6-7-12-13(8-11)22(20,21)16-14(12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16).
What are the key properties of N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 317.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135401812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).