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

C20H20N2O5S3 — CID 42523489

IUPACmethyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O5S3/c1-27-19(24)11-22-16-9-8-15(30(2,25)26)10-17(16)29-20(22)21-18(23)13-28-12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-
InChIKeyBWEIWJIZYREPCK-MRCUWXFGSA-N
MW464.59 g/mol
LogP2.64
Rot. Bonds7

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

methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42523489) has the molecular formula C20H20N2O5S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID42523489
Molecular FormulaC20H20N2O5S3
Molecular Weight464.59 g/mol
Exact Mass464.05
IUPAC Namemethyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H20N2O5S3/c1-27-19(24)11-22-16-9-8-15(30(2,25)26)10-17(16)29-20(22)21-18(23)13-28-12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-
InChIKeyBWEIWJIZYREPCK-MRCUWXFGSA-N
XLogP2.64
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
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-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
methyl 2-[2-[4-(4-chlorophenyl)sulfanylbutanoylimino]-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 25406721
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 42523489) is methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BWEIWJIZYREPCK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S3/c1-27-19(24)11-22-16-9-8-15(30(2,25)26)10-17(16)29-20(22)21-18(23)13-28-12-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 464.59 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).