ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate

C22H20N2O7S — CID 135993429

IUPACethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H20N2O7S/c1-3-29-22(26)19-16(14-8-4-6-10-17(14)31-19)12-30-21(25)13(2)23-20-15-9-5-7-11-18(15)32(27,28)24-20/h4-11,13H,3,12H2,1-2H3,(H,23,24)
InChIKeyUEMXPRWAAZTQEE-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 135993429) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate
PubChem CID135993429
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Nameethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H20N2O7S/c1-3-29-22(26)19-16(14-8-4-6-10-17(14)31-19)12-30-21(25)13(2)23-20-15-9-5-7-11-18(15)32(27,28)24-20/h4-11,13H,3,12H2,1-2H3,(H,23,24)
InChIKeyUEMXPRWAAZTQEE-UHFFFAOYSA-N
XLogP2.78
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
CID 136755002
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597921
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate
CID 135872857
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate (CID 135993429) is ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is UEMXPRWAAZTQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-29-22(26)19-16(14-8-4-6-10-17(14)31-19)12-30-21(25)13(2)23-20-15-9-5-7-11-18(15)32(27,28)24-20/h4-11,13H,3,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135993429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).