N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C13H8N4O6S — CID 164615542

IUPACN-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1cc(NC2=NS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O6S/c18-16(19)9-5-8(6-10(7-9)17(20)21)14-13-11-3-1-2-4-12(11)24(22,23)15-13/h1-7H,(H,14,15)
InChIKeyINISCTBYFBNWBT-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.06
Rot. Bonds3

About N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 164615542) has the molecular formula C13H8N4O6S and a molecular weight of 348.30 g/mol. Its IUPAC name is N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID164615542
Molecular FormulaC13H8N4O6S
Molecular Weight348.30 g/mol
Exact Mass348.02
IUPAC NameN-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1cc(NC2=NS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O6S/c18-16(19)9-5-8(6-10(7-9)17(20)21)14-13-11-3-1-2-4-12(11)24(22,23)15-13/h1-7H,(H,14,15)
InChIKeyINISCTBYFBNWBT-UHFFFAOYSA-N
XLogP2.06
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
CID 686902
(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-o-tolyl-amine
CID 730903
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-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716638
N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-[(E)-(2,4-dinitroanilino)(phenyl)methylidene]-4-methylbenzenesulfonamide
CID 6301087
N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883254
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)benzenecarboximidamide
CID 6374985
N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 72548265

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 164615542) is N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=[N+]([O-])c1cc(NC2=NS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is INISCTBYFBNWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O6S/c18-16(19)9-5-8(6-10(7-9)17(20)21)14-13-11-3-1-2-4-12(11)24(22,23)15-13/h1-7H,(H,14,15).
What are the key properties of N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 348.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 164615542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).