methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C20H20N2O7S3 — CID 42523738

IUPACmethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O7S3/c1-29-19(24)11-22-16-9-8-15(31(2,25)26)10-17(16)30-20(22)21-18(23)13-32(27,28)12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-
InChIKeyHVFOKZYLKSRZLY-MRCUWXFGSA-N
MW496.59 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42523738) has the molecular formula C20H20N2O7S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID42523738
Molecular FormulaC20H20N2O7S3
Molecular Weight496.59 g/mol
Exact Mass496.04
IUPAC Namemethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O7S3/c1-29-19(24)11-22-16-9-8-15(31(2,25)26)10-17(16)30-20(22)21-18(23)13-32(27,28)12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-
InChIKeyHVFOKZYLKSRZLY-MRCUWXFGSA-N
XLogP1.32
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 42523740
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16805793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 42523738) is methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HVFOKZYLKSRZLY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O7S3/c1-29-19(24)11-22-16-9-8-15(31(2,25)26)10-17(16)30-20(22)21-18(23)13-32(27,28)12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 496.59 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42523738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).