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

C22H24N4O6S2 — CID 3657628

IUPACethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H24N4O6S2/c1-5-32-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)33-22(26)24-21(29)15-6-9-17(10-7-15)34(30,31)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyDACGGVGDXPYUSQ-GYHWCHFESA-N
MW504.59 g/mol
LogP2.22
Rot. Bonds7

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

ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3657628) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3657628
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Nameethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H24N4O6S2/c1-5-32-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)33-22(26)24-21(29)15-6-9-17(10-7-15)34(30,31)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyDACGGVGDXPYUSQ-GYHWCHFESA-N
XLogP2.22
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4120278
ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5098218
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dimethylsulfamoyl)benzamide
CID 3558548
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5178057
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3584264
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231
ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045014
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4192612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3657628) is ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DACGGVGDXPYUSQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-5-32-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)33-22(26)24-21(29)15-6-9-17(10-7-15)34(30,31)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-.
What are the key properties of ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 504.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3657628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).