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

C16H18N2O6S2 — CID 3495296

IUPACethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2CC
InChIInChI=1S/C16H18N2O6S2/c1-4-18-12-7-6-11(15(21)24-5-2)8-13(12)25-16(18)17-14(20)9-26(22,23)10(3)19/h6-8H,4-5,9H2,1-3H3/b17-16-
InChIKeyHRXOLMBLRYPHCM-MSUUIHNZSA-N
MW398.46 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3495296) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID3495296
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Nameethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2CC
InChIInChI=1S/C16H18N2O6S2/c1-4-18-12-7-6-11(15(21)24-5-2)8-13(12)25-16(18)17-14(20)9-26(22,23)10(3)19/h6-8H,4-5,9H2,1-3H3/b17-16-
InChIKeyHRXOLMBLRYPHCM-MSUUIHNZSA-N
XLogP1.29
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3675852
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4125569
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 5161878
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41322450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 3495296) is ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)C(C)=O)n2CC.
What is the InChIKey of ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is HRXOLMBLRYPHCM-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-4-18-12-7-6-11(15(21)24-5-2)8-13(12)25-16(18)17-14(20)9-26(22,23)10(3)19/h6-8H,4-5,9H2,1-3H3/b17-16-.
What are the key properties of ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetylsulfonylacetyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3495296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).