N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C10H11N3O5S — CID 135441427

IUPACN-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O5S/c1-18-5-4-11-10-8-3-2-7(13(14)15)6-9(8)19(16,17)12-10/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyFOKDQRCREUEZNM-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.28
Rot. Bonds4

About N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135441427) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135441427
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC NameN-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O5S/c1-18-5-4-11-10-8-3-2-7(13(14)15)6-9(8)19(16,17)12-10/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyFOKDQRCREUEZNM-UHFFFAOYSA-N
XLogP0.28
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135441427) is N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is COCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is FOKDQRCREUEZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-18-5-4-11-10-8-3-2-7(13(14)15)6-9(8)19(16,17)12-10/h2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 285.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135441427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).