ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C23H27N3O5S2 — CID 2152626

IUPACethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC
InChIInChI=1S/C23H27N3O5S2/c1-5-25(6-2)33(29,30)18-12-9-16(10-13-18)21(27)24-23-26(7-3)19-14-11-17(15-20(19)32-23)22(28)31-8-4/h9-15H,5-8H2,1-4H3/b24-23-
InChIKeyQLSVRVSDHCUIDB-VHXPQNKSSA-N
MW489.62 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2152626) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID2152626
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Nameethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC
InChIInChI=1S/C23H27N3O5S2/c1-5-25(6-2)33(29,30)18-12-9-16(10-13-18)21(27)24-23-26(7-3)19-14-11-17(15-20(19)32-23)22(28)31-8-4/h9-15H,5-8H2,1-4H3/b24-23-
InChIKeyQLSVRVSDHCUIDB-VHXPQNKSSA-N
XLogP3.67
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
ethyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152629
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4164916
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3578125
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4117577
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 2152626) is ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2CC.
What is the InChIKey of ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is QLSVRVSDHCUIDB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-5-25(6-2)33(29,30)18-12-9-16(10-13-18)21(27)24-23-26(7-3)19-14-11-17(15-20(19)32-23)22(28)31-8-4/h9-15H,5-8H2,1-4H3/b24-23-.
What are the key properties of ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2152626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).