2,5-dichloro-4-nitro-1,3-benzothiazole

C7H2Cl2N2O2S — CID 138040385

IUPAC2,5-dichloro-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2sc(Cl)nc12
InChIInChI=1S/C7H2Cl2N2O2S/c8-3-1-2-4-5(6(3)11(12)13)10-7(9)14-4/h1-2H
InChIKeyAZKSOPCCDWGCJD-UHFFFAOYSA-N
MW249.08 g/mol
LogP3.51
Rot. Bonds1

About 2,5-dichloro-4-nitro-1,3-benzothiazole

2,5-dichloro-4-nitro-1,3-benzothiazole (PubChem CID 138040385) has the molecular formula C7H2Cl2N2O2S and a molecular weight of 249.08 g/mol. Its IUPAC name is 2,5-dichloro-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dichloro-4-nitro-1,3-benzothiazole
PubChem CID138040385
Molecular FormulaC7H2Cl2N2O2S
Molecular Weight249.08 g/mol
Exact Mass247.92
IUPAC Name2,5-dichloro-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2sc(Cl)nc12
InChIInChI=1S/C7H2Cl2N2O2S/c8-3-1-2-4-5(6(3)11(12)13)10-7(9)14-4/h1-2H
InChIKeyAZKSOPCCDWGCJD-UHFFFAOYSA-N
XLogP3.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 53.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-nitro-1,3-benzothiazole?
The IUPAC name of 2,5-dichloro-4-nitro-1,3-benzothiazole (CID 138040385) is 2,5-dichloro-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 2,5-dichloro-4-nitro-1,3-benzothiazole?
The canonical SMILES for 2,5-dichloro-4-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(Cl)ccc2sc(Cl)nc12.
What is the InChIKey of 2,5-dichloro-4-nitro-1,3-benzothiazole?
The InChIKey is AZKSOPCCDWGCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2N2O2S/c8-3-1-2-4-5(6(3)11(12)13)10-7(9)14-4/h1-2H.
What are the key properties of 2,5-dichloro-4-nitro-1,3-benzothiazole?
2,5-dichloro-4-nitro-1,3-benzothiazole has a molecular weight of 249.08 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 138040385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).