3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide

C10H11IN2O2S — CID 14298267

IUPAC3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C10H11N2O2S.HI/c1-3-11-7(2)15-10-6-8(12(13)14)4-5-9(10)11;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJJTONRSDXLRCIB-UHFFFAOYSA-M
MW350.18 g/mol
LogP-0.57
Rot. Bonds2

About 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide

3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide (PubChem CID 14298267) has the molecular formula C10H11IN2O2S and a molecular weight of 350.18 g/mol. Its IUPAC name is 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide
PubChem CID14298267
Molecular FormulaC10H11IN2O2S
Molecular Weight350.18 g/mol
Exact Mass349.96
IUPAC Name3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C10H11N2O2S.HI/c1-3-11-7(2)15-10-6-8(12(13)14)4-5-9(10)11;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJJTONRSDXLRCIB-UHFFFAOYSA-M
XLogP-0.57
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide (CID 14298267) is 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide is CC[n+]1c(C)sc2cc([N+](=O)[O-])ccc21.[I-].
What is the InChIKey of 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide?
The InChIKey is JJTONRSDXLRCIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O2S.HI/c1-3-11-7(2)15-10-6-8(12(13)14)4-5-9(10)11;/h4-6H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide has a molecular weight of 350.18 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-6-nitro-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 14298267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).