ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate

C11H10N2O4S — CID 18314495

IUPACethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1nsc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H10N2O4S/c1-2-17-11(14)6-9-8-5-7(13(15)16)3-4-10(8)18-12-9/h3-5H,2,6H2,1H3
InChIKeyJZVIYQRIMMOOLL-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate

ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate (PubChem CID 18314495) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
PubChem CID18314495
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Nameethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1nsc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H10N2O4S/c1-2-17-11(14)6-9-8-5-7(13(15)16)3-4-10(8)18-12-9/h3-5H,2,6H2,1H3
InChIKeyJZVIYQRIMMOOLL-UHFFFAOYSA-N
XLogP2.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate
CID 141008103
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
N'-hydroxy-2-(6-nitro-1,2-benzothiazol-3-yl)ethanimidamide
CID 119092616
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate (CID 18314495) is ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate is CCOC(=O)Cc1nsc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate?
The InChIKey is JZVIYQRIMMOOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-17-11(14)6-9-8-5-7(13(15)16)3-4-10(8)18-12-9/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate?
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate has a molecular weight of 266.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 18314495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).