5-ethenylsulfonyl-4-nitro-1,3-benzothiazole

C9H6N2O4S2 — CID 43451483

IUPAC5-ethenylsulfonyl-4-nitro-1,3-benzothiazole
SMILESC=CS(=O)(=O)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S2/c1-2-17(14,15)7-4-3-6-8(10-5-16-6)9(7)11(12)13/h2-5H,1H2
InChIKeyTUHYPKVYXCOCDA-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.12
Rot. Bonds3

About 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole

5-ethenylsulfonyl-4-nitro-1,3-benzothiazole (PubChem CID 43451483) has the molecular formula C9H6N2O4S2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-ethenylsulfonyl-4-nitro-1,3-benzothiazole
PubChem CID43451483
Molecular FormulaC9H6N2O4S2
Molecular Weight270.29 g/mol
Exact Mass269.98
IUPAC Name5-ethenylsulfonyl-4-nitro-1,3-benzothiazole
SMILESC=CS(=O)(=O)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S2/c1-2-17(14,15)7-4-3-6-8(10-5-16-6)9(7)11(12)13/h2-5H,1H2
InChIKeyTUHYPKVYXCOCDA-UHFFFAOYSA-N
XLogP2.12
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethenylsulfonyl-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 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole (CID 43451483) is 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole is C=CS(=O)(=O)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole?
The InChIKey is TUHYPKVYXCOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S2/c1-2-17(14,15)7-4-3-6-8(10-5-16-6)9(7)11(12)13/h2-5H,1H2.
What are the key properties of 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole?
5-ethenylsulfonyl-4-nitro-1,3-benzothiazole has a molecular weight of 270.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylsulfonyl-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 43451483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).