5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole

C11H11ClN2O2S — CID 63202619

IUPAC5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
SMILESCC(Cl)C(C)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2S/c1-6(7(2)12)8-3-4-9-10(13-5-17-9)11(8)14(15)16/h3-7H,1-2H3
InChIKeyGOMHLMJPVYZWKV-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.94
Rot. Bonds3

About 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole

5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole (PubChem CID 63202619) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
PubChem CID63202619
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
SMILESCC(Cl)C(C)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2S/c1-6(7(2)12)8-3-4-9-10(13-5-17-9)11(8)14(15)16/h3-7H,1-2H3
InChIKeyGOMHLMJPVYZWKV-UHFFFAOYSA-N
XLogP3.94
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole (CID 63202619) is 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole is CC(Cl)C(C)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole?
The InChIKey is GOMHLMJPVYZWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-6(7(2)12)8-3-4-9-10(13-5-17-9)11(8)14(15)16/h3-7H,1-2H3.
What are the key properties of 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole?
5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole has a molecular weight of 270.74 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 63202619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).