ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate

C11H10N2O4S — CID 141008103

IUPACethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1nsc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C11H10N2O4S/c1-2-17-10(14)6-7-11-8(13(15)16)4-3-5-9(11)18-12-7/h3-5H,2,6H2,1H3
InChIKeyGLLWRLWXVONKDF-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate

ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate (PubChem CID 141008103) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate
PubChem CID141008103
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Nameethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1nsc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C11H10N2O4S/c1-2-17-10(14)6-7-11-8(13(15)16)4-3-5-9(11)18-12-7/h3-5H,2,6H2,1H3
InChIKeyGLLWRLWXVONKDF-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-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
CID 19592526
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
CID 67261176
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate (CID 141008103) is ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate is CCOC(=O)Cc1nsc2cccc([N+](=O)[O-])c12.
What is the InChIKey of ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate?
The InChIKey is GLLWRLWXVONKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-17-10(14)6-7-11-8(13(15)16)4-3-5-9(11)18-12-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate?
ethyl 2-(4-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-(4-nitro-1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 141008103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).