2-(1-chloroethyl)-6-nitro-1,3-benzothiazole

C9H7ClN2O2S — CID 119093085

IUPAC2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
SMILESCC(Cl)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H7ClN2O2S/c1-5(10)9-11-7-3-2-6(12(13)14)4-8(7)15-9/h2-5H,1H3
InChIKeyGGLZXSMJOLIGDX-UHFFFAOYSA-N
MW242.69 g/mol
LogP3.50
Rot. Bonds2

About 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole

2-(1-chloroethyl)-6-nitro-1,3-benzothiazole (PubChem CID 119093085) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
PubChem CID119093085
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
SMILESCC(Cl)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H7ClN2O2S/c1-5(10)9-11-7-3-2-6(12(13)14)4-8(7)15-9/h2-5H,1H3
InChIKeyGGLZXSMJOLIGDX-UHFFFAOYSA-N
XLogP3.50
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 53.50
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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Related Compounds

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
CID 166555407
CID 166555407
2,2-diethyl-3-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 88707685
2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
CID 3060867
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
CID 9025714
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
CID 162407002
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole (CID 119093085) is 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole is CC(Cl)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole?
The InChIKey is GGLZXSMJOLIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-5(10)9-11-7-3-2-6(12(13)14)4-8(7)15-9/h2-5H,1H3.
What are the key properties of 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole?
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole has a molecular weight of 242.69 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 119093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).