ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C24H26N2O7S2 — CID 42523886

IUPACethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C24H26N2O7S2/c1-3-32-22(28)15-26-19-11-10-18(23(29)33-4-2)14-20(19)34-24(26)25-21(27)12-13-35(30,31)16-17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3/b25-24-
InChIKeyCNMHQIRKQMMMLW-IZHYLOQSSA-N
MW518.61 g/mol
LogP2.88
Rot. Bonds10

About ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 42523886) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID42523886
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Nameethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C24H26N2O7S2/c1-3-32-22(28)15-26-19-11-10-18(23(29)33-4-2)14-20(19)34-24(26)25-21(27)12-13-35(30,31)16-17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3/b25-24-
InChIKeyCNMHQIRKQMMMLW-IZHYLOQSSA-N
XLogP2.88
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 5183881
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 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 5192592
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
ethyl 2-[6-nitro-2-(4-phenylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940503
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 42523886) is ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is CNMHQIRKQMMMLW-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-3-32-22(28)15-26-19-11-10-18(23(29)33-4-2)14-20(19)34-24(26)25-21(27)12-13-35(30,31)16-17-8-6-5-7-9-17/h5-11,14H,3-4,12-13,15-16H2,1-2H3/b25-24-.
What are the key properties of ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 42523886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).