N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C14H11N3O4S — CID 610243

IUPACN-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeyRABIHDHZTBYXTM-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.46
Rot. Bonds2

About N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 610243) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID610243
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeyRABIHDHZTBYXTM-UHFFFAOYSA-N
XLogP2.46
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.46
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

N,N-diethyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 2883177
N-(naphthalen-1-yl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 71296422
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
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
{4-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]phenyl}acetonitrile
CID 4151004
N-(2,5-dimethylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 894505
N-(3-chlorophenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2883254

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 610243) is N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is RABIHDHZTBYXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-3-2-4-10(7-9)15-14-12-6-5-11(17(18)19)8-13(12)22(20,21)16-14/h2-8H,1H3,(H,15,16).
What are the key properties of N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 317.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 610243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).