ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C18H22N2O7S2 — CID 3250975

IUPACethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H22N2O7S2/c1-4-26-9-8-20-14-7-6-13(17(23)27-5-2)10-15(14)28-18(20)19-16(22)11-29(24,25)12(3)21/h6-7,10H,4-5,8-9,11H2,1-3H3/b19-18-
InChIKeyWUNDMVAXAYAGNR-HNENSFHCSA-N
MW442.52 g/mol
LogP1.30
Rot. Bonds8

About ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3250975) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3250975
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Nameethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H22N2O7S2/c1-4-26-9-8-20-14-7-6-13(17(23)27-5-2)10-15(14)28-18(20)19-16(22)11-29(24,25)12(3)21/h6-7,10H,4-5,8-9,11H2,1-3H3/b19-18-
InChIKeyWUNDMVAXAYAGNR-HNENSFHCSA-N
XLogP1.30
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3495296
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937301
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3288200
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3250975) is ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)CS(=O)(=O)C(C)=O)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is WUNDMVAXAYAGNR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-4-26-9-8-20-14-7-6-13(17(23)27-5-2)10-15(14)28-18(20)19-16(22)11-29(24,25)12(3)21/h6-7,10H,4-5,8-9,11H2,1-3H3/b19-18-.
What are the key properties of ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3250975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).