N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C17H11N3O4S — CID 71296422

IUPACN-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ccccc12
InChIInChI=1S/C17H11N3O4S/c21-20(22)12-8-9-14-16(10-12)25(23,24)19-17(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H,18,19)
InChIKeyHKHZOBAHICTUGV-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.31
Rot. Bonds2

About N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 71296422) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID71296422
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC NameN-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ccccc12
InChIInChI=1S/C17H11N3O4S/c21-20(22)12-8-9-14-16(10-12)25(23,24)19-17(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H,18,19)
InChIKeyHKHZOBAHICTUGV-UHFFFAOYSA-N
XLogP3.31
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Related Compounds

6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643931
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
CID 90643932
N-(3-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-(naphthalen-1-yl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 747901
N-(2-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 4690153
N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643934
3-Nitro-N-(phenyl-phenylamino-methylene)-benzenesulfonamide
CID 5866614
3-(4,5-dimethyl-2-nitroanilino)-6-nitro-1H-1,2-benzisothiazole-1,1-dione
CID 3118849
N'-(benzenesulfonyl)-N-(naphthalen-1-yl)benzenecarboximidamide
CID 5929556
(Z)-N'-(Benzenesulfonyl)-N-(naphthalen-1-YL)benzenecarboximidamide
CID 6518613

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 71296422) is N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is HKHZOBAHICTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c21-20(22)12-8-9-14-16(10-12)25(23,24)19-17(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H,18,19).
What are the key properties of N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 353.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 71296422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).