ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C19H22FN3O6S2 — CID 3472623

IUPACethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C19H22FN3O6S2/c1-2-29-18(26)10-23-14-6-5-13(20)9-15(14)30-19(23)21-16(24)11-31(27,28)12-17(25)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10-12H2,1H3/b21-19-
InChIKeyBEZUDRBKNINARJ-VZCXRCSSSA-N
MW471.53 g/mol
LogP0.87
Rot. Bonds7

About ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3472623) has the molecular formula C19H22FN3O6S2 and a molecular weight of 471.53 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3472623
Molecular FormulaC19H22FN3O6S2
Molecular Weight471.53 g/mol
Exact Mass471.09
IUPAC Nameethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21
InChIInChI=1S/C19H22FN3O6S2/c1-2-29-18(26)10-23-14-6-5-13(20)9-15(14)30-19(23)21-16(24)11-31(27,28)12-17(25)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10-12H2,1H3/b21-19-
InChIKeyBEZUDRBKNINARJ-VZCXRCSSSA-N
XLogP0.87
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-fluoro-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4625015
ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4199171
ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4074360
ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 5063585
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4228593
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168755
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5066984
ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4199655
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3472623) is ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BEZUDRBKNINARJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H22FN3O6S2/c1-2-29-18(26)10-23-14-6-5-13(20)9-15(14)30-19(23)21-16(24)11-31(27,28)12-17(25)22-7-3-4-8-22/h5-6,9H,2-4,7-8,10-12H2,1H3/b21-19-.
What are the key properties of ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 471.53 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).