ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate

C15H12N2O7S — CID 11516092

IUPACethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O
InChIInChI=1S/C15H12N2O7S/c1-2-24-12(18)8-16-15(19)14-11(25(16,22)23)7-6-9-4-3-5-10(13(9)14)17(20)21/h3-7H,2,8H2,1H3
InChIKeyMHVLGAWRILVIEW-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate

ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate (PubChem CID 11516092) has the molecular formula C15H12N2O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
PubChem CID11516092
Molecular FormulaC15H12N2O7S
Molecular Weight364.34 g/mol
Exact Mass364.04
IUPAC Nameethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O
InChIInChI=1S/C15H12N2O7S/c1-2-24-12(18)8-16-15(19)14-11(25(16,22)23)7-6-9-4-3-5-10(13(9)14)17(20)21/h3-7H,2,8H2,1H3
InChIKeyMHVLGAWRILVIEW-UHFFFAOYSA-N
XLogP1.46
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate (CID 11516092) is ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate is CCOC(=O)CN1C(=O)c2c(ccc3cccc([N+](=O)[O-])c23)S1(=O)=O.
What is the InChIKey of ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
The InChIKey is MHVLGAWRILVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7S/c1-2-24-12(18)8-16-15(19)14-11(25(16,22)23)7-6-9-4-3-5-10(13(9)14)17(20)21/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate?
ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate has a molecular weight of 364.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate is sourced from PubChem (CID 11516092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).