2-ethyl-6-nitro-1,3-benzothiazole

C9H8N2O2S — CID 638566

IUPAC2-ethyl-6-nitro-1,3-benzothiazole
SMILESCCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H8N2O2S/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyLMTIHUKEXUVDTP-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.77
Rot. Bonds2

About 2-ethyl-6-nitro-1,3-benzothiazole

2-ethyl-6-nitro-1,3-benzothiazole (PubChem CID 638566) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-ethyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-6-nitro-1,3-benzothiazole
PubChem CID638566
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-ethyl-6-nitro-1,3-benzothiazole
SMILESCCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C9H8N2O2S/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
InChIKeyLMTIHUKEXUVDTP-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-ethyl-6-nitro-1,3-benzothiazole (CID 638566) is 2-ethyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-6-nitro-1,3-benzothiazole is CCc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-ethyl-6-nitro-1,3-benzothiazole?
The InChIKey is LMTIHUKEXUVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-6-nitro-1,3-benzothiazole?
2-ethyl-6-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-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 638566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).