methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H20N2O5S2 — CID 40952204

IUPACmethyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C20H20N2O5S2/c1-12-5-6-13(2)18-17(12)22(11-16(23)27-3)20(28-18)21-19(24)14-7-9-15(10-8-14)29(4,25)26/h5-10H,11H2,1-4H3/b21-20-
InChIKeyLILFPMAKWZZNKV-MRCUWXFGSA-N
MW432.52 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40952204) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40952204
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Namemethyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C20H20N2O5S2/c1-12-5-6-13(2)18-17(12)22(11-16(23)27-3)20(28-18)21-19(24)14-7-9-15(10-8-14)29(4,25)26/h5-10H,11H2,1-4H3/b21-20-
InChIKeyLILFPMAKWZZNKV-MRCUWXFGSA-N
XLogP2.64
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951979
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40952216
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-[4-methyl-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41205004
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205133
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40952204) is methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(C)ccc(C)c21.
What is the InChIKey of methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LILFPMAKWZZNKV-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-12-5-6-13(2)18-17(12)22(11-16(23)27-3)20(28-18)21-19(24)14-7-9-15(10-8-14)29(4,25)26/h5-10H,11H2,1-4H3/b21-20-.
What are the key properties of methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).