2-ethyl-4-nitro-1,3-benzothiazole

C9H8N2O2S — CID 90284939

IUPAC2-ethyl-4-nitro-1,3-benzothiazole
SMILESCCc1nc2c([N+](=O)[O-])cccc2s1
InChIInChI=1S/C9H8N2O2S/c1-2-8-10-9-6(11(12)13)4-3-5-7(9)14-8/h3-5H,2H2,1H3
InChIKeyBQTSNSKEWMUJIX-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.77
Rot. Bonds2

About 2-ethyl-4-nitro-1,3-benzothiazole

2-ethyl-4-nitro-1,3-benzothiazole (PubChem CID 90284939) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-ethyl-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-4-nitro-1,3-benzothiazole
PubChem CID90284939
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-ethyl-4-nitro-1,3-benzothiazole
SMILESCCc1nc2c([N+](=O)[O-])cccc2s1
InChIInChI=1S/C9H8N2O2S/c1-2-8-10-9-6(11(12)13)4-3-5-7(9)14-8/h3-5H,2H2,1H3
InChIKeyBQTSNSKEWMUJIX-UHFFFAOYSA-N
XLogP2.77
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethyl-4-nitro-1,3-benzothiazole 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 2-ethyl-4-nitro-1,3-benzothiazole?
The IUPAC name of 2-ethyl-4-nitro-1,3-benzothiazole (CID 90284939) is 2-ethyl-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-4-nitro-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-4-nitro-1,3-benzothiazole is CCc1nc2c([N+](=O)[O-])cccc2s1.
What is the InChIKey of 2-ethyl-4-nitro-1,3-benzothiazole?
The InChIKey is BQTSNSKEWMUJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-8-10-9-6(11(12)13)4-3-5-7(9)14-8/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-4-nitro-1,3-benzothiazole?
2-ethyl-4-nitro-1,3-benzothiazole has a molecular weight of 208.24 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 90284939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).