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

C21H26FN3O6S2 — CID 4074360

IUPACethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21
InChIInChI=1S/C21H26FN3O6S2/c1-2-31-20(28)11-25-16-9-8-14(22)10-17(16)32-21(25)24-19(27)13-33(29,30)12-18(26)23-15-6-4-3-5-7-15/h8-10,15H,2-7,11-13H2,1H3,(H,23,26)/b24-21-
InChIKeyRYXBBWVURPKSPT-FLFQWRMESA-N
MW499.59 g/mol
LogP1.70
Rot. Bonds8

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

ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4074360) has the molecular formula C21H26FN3O6S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4074360
Molecular FormulaC21H26FN3O6S2
Molecular Weight499.59 g/mol
Exact Mass499.12
IUPAC Nameethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21
InChIInChI=1S/C21H26FN3O6S2/c1-2-31-20(28)11-25-16-9-8-14(22)10-17(16)32-21(25)24-19(27)13-33(29,30)12-18(26)23-15-6-4-3-5-7-15/h8-10,15H,2-7,11-13H2,1H3,(H,23,26)/b24-21-
InChIKeyRYXBBWVURPKSPT-FLFQWRMESA-N
XLogP1.70
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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

methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4299097
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
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-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4625015
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
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
CID 4607912
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-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3457409
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3472621
ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4199655
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
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3479137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4074360) is ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RYXBBWVURPKSPT-FLFQWRMESA-N. The full InChI is InChI=1S/C21H26FN3O6S2/c1-2-31-20(28)11-25-16-9-8-14(22)10-17(16)32-21(25)24-19(27)13-33(29,30)12-18(26)23-15-6-4-3-5-7-15/h8-10,15H,2-7,11-13H2,1H3,(H,23,26)/b24-21-.
What are the key properties of ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 499.59 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).