ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C22H19N3O7S — CID 40889859

IUPACethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H19N3O7S/c1-3-30-16-7-5-6-13-10-17(32-20(13)16)21(27)23-22-24(12-19(26)31-4-2)15-9-8-14(25(28)29)11-18(15)33-22/h5-11H,3-4,12H2,1-2H3/b23-22-
InChIKeyREFFZKOHQOWLJM-FCQUAONHSA-N
MW469.48 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 40889859) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID40889859
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Nameethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H19N3O7S/c1-3-30-16-7-5-6-13-10-17(32-20(13)16)21(27)23-22-24(12-19(26)31-4-2)15-9-8-14(25(28)29)11-18(15)33-22/h5-11H,3-4,12H2,1-2H3/b23-22-
InChIKeyREFFZKOHQOWLJM-FCQUAONHSA-N
XLogP4.06
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40889854
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40889926
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 40889634
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41149741
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[6-nitro-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43941224
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
7-ethoxy-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889982
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 40889859) is ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is REFFZKOHQOWLJM-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-3-30-16-7-5-6-13-10-17(32-20(13)16)21(27)23-22-24(12-19(26)31-4-2)15-9-8-14(25(28)29)11-18(15)33-22/h5-11H,3-4,12H2,1-2H3/b23-22-.
What are the key properties of ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 469.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40889859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).