methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C20H24FN3O6S2 — CID 4299097

IUPACmethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21
InChIInChI=1S/C20H24FN3O6S2/c1-30-19(27)10-24-15-8-7-13(21)9-16(15)31-20(24)23-18(26)12-32(28,29)11-17(25)22-14-5-3-2-4-6-14/h7-9,14H,2-6,10-12H2,1H3,(H,22,25)/b23-20-
InChIKeyAUMXFFXYOSIHKX-ATJXCDBQSA-N
MW485.56 g/mol
LogP1.31
Rot. Bonds7

About methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4299097) has the molecular formula C20H24FN3O6S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4299097
Molecular FormulaC20H24FN3O6S2
Molecular Weight485.56 g/mol
Exact Mass485.11
IUPAC Namemethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21
InChIInChI=1S/C20H24FN3O6S2/c1-30-19(27)10-24-15-8-7-13(21)9-16(15)31-20(24)23-18(26)12-32(28,29)11-17(25)22-14-5-3-2-4-6-14/h7-9,14H,2-6,10-12H2,1H3,(H,22,25)/b23-20-
InChIKeyAUMXFFXYOSIHKX-ATJXCDBQSA-N
XLogP1.31
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4074360
methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4285424
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3457409
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
CID 4607912
methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5045979
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 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4199171
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5213392
methyl 2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3668623
ethyl 2-[6-fluoro-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4625015
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4299097) is methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AUMXFFXYOSIHKX-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H24FN3O6S2/c1-30-19(27)10-24-15-8-7-13(21)9-16(15)31-20(24)23-18(26)12-32(28,29)11-17(25)22-14-5-3-2-4-6-14/h7-9,14H,2-6,10-12H2,1H3,(H,22,25)/b23-20-.
What are the key properties of methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 485.56 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4299097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).