methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C20H21N3O6S2 — CID 5178057

IUPACmethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H21N3O6S2/c1-22(2)31(26,27)15-8-5-13(6-9-15)19(25)21-20-23(12-18(24)29-4)16-10-7-14(28-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b21-20-
InChIKeyOWUNGRZFGYMIGG-MRCUWXFGSA-N
MW463.54 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 5178057) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID5178057
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC Namemethyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H21N3O6S2/c1-22(2)31(26,27)15-8-5-13(6-9-15)19(25)21-20-23(12-18(24)29-4)16-10-7-14(28-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b21-20-
InChIKeyOWUNGRZFGYMIGG-MRCUWXFGSA-N
XLogP1.88
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

4-(dimethylsulfamoyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2152640
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4533443
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
methyl 2-[6-methoxy-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4147796
methyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 121045005
methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 98147094
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4620101
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5067551
ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3657628
methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3471688
methyl 2-[6-methoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 5178057) is methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OWUNGRZFGYMIGG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-22(2)31(26,27)15-8-5-13(6-9-15)19(25)21-20-23(12-18(24)29-4)16-10-7-14(28-3)11-17(16)30-20/h5-11H,12H2,1-4H3/b21-20-.
What are the key properties of methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 463.54 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5178057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).