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

C22H26N4O7S3 — CID 4126298

IUPACethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H26N4O7S3/c1-4-25(5-2)36(31,32)16-9-7-15(8-10-16)21(28)24-22-26(14-20(27)33-6-3)18-12-11-17(35(23,29)30)13-19(18)34-22/h7-13H,4-6,14H2,1-3H3,(H2,23,29,30)/b24-22-
InChIKeyADBHDUNULRJUDR-GYHWCHFESA-N
MW554.67 g/mol
LogP1.68
Rot. Bonds9

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

ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4126298) has the molecular formula C22H26N4O7S3 and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4126298
Molecular FormulaC22H26N4O7S3
Molecular Weight554.67 g/mol
Exact Mass554.10
IUPAC Nameethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H26N4O7S3/c1-4-25(5-2)36(31,32)16-9-7-15(8-10-16)21(28)24-22-26(14-20(27)33-6-3)18-12-11-17(35(23,29)30)13-19(18)34-22/h7-13H,4-6,14H2,1-3H3,(H2,23,29,30)/b24-22-
InChIKeyADBHDUNULRJUDR-GYHWCHFESA-N
XLogP1.68
TPSA158.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40996495
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102516
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5054994
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 42524515
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4620101
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
methyl 3-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983803
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 4126298) is ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ADBHDUNULRJUDR-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26N4O7S3/c1-4-25(5-2)36(31,32)16-9-7-15(8-10-16)21(28)24-22-26(14-20(27)33-6-3)18-12-11-17(35(23,29)30)13-19(18)34-22/h7-13H,4-6,14H2,1-3H3,(H2,23,29,30)/b24-22-.
What are the key properties of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 554.67 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4126298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).