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

C14H11N3O4S — CID 4690153

IUPACN-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccccc1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H11N3O4S/c1-9-4-2-3-5-12(9)15-14-11-7-6-10(17(18)19)8-13(11)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeyYWJMERHDHWHXPI-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.46
Rot. Bonds2

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

N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 4690153) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID4690153
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccccc1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H11N3O4S/c1-9-4-2-3-5-12(9)15-14-11-7-6-10(17(18)19)8-13(11)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeyYWJMERHDHWHXPI-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 4690153) is N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1ccccc1NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is YWJMERHDHWHXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-4-2-3-5-12(9)15-14-11-7-6-10(17(18)19)8-13(11)22(20,21)16-14/h2-8H,1H3,(H,15,16).
What are the key properties of N-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2-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-(2-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 4690153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).