2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

C10H11N3O5S — CID 2883699

IUPAC2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
SMILESCN(CCO)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O5S/c1-12(4-5-14)10-8-3-2-7(13(15)16)6-9(8)19(17,18)11-10/h2-3,6,14H,4-5H2,1H3
InChIKeyXRWFRKKQDYUGIY-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.03
Rot. Bonds3

About 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol (PubChem CID 2883699) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
PubChem CID2883699
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
SMILESCN(CCO)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H11N3O5S/c1-12(4-5-14)10-8-3-2-7(13(15)16)6-9(8)19(17,18)11-10/h2-3,6,14H,4-5H2,1H3
InChIKeyXRWFRKKQDYUGIY-UHFFFAOYSA-N
XLogP-0.03
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The IUPAC name of 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol (CID 2883699) is 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol.
What is the SMILES notation for 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The canonical SMILES for 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol is CN(CCO)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The InChIKey is XRWFRKKQDYUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-12(4-5-14)10-8-3-2-7(13(15)16)6-9(8)19(17,18)11-10/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol has a molecular weight of 285.28 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol is sourced from PubChem (CID 2883699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).