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

C24H29N3O6S2 — CID 41203689

IUPACethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(OCC)c21
InChIInChI=1S/C24H29N3O6S2/c1-5-26(6-2)35(30,31)18-14-12-17(13-15-18)23(29)25-24-27(16-21(28)33-8-4)22-19(32-7-3)10-9-11-20(22)34-24/h9-15H,5-8,16H2,1-4H3/b25-24-
InChIKeyBOSIGXPINSRBFD-IZHYLOQSSA-N
MW519.65 g/mol
LogP3.44
Rot. Bonds10

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

ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203689) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41203689
Molecular FormulaC24H29N3O6S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Nameethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(OCC)c21
InChIInChI=1S/C24H29N3O6S2/c1-5-26(6-2)35(30,31)18-14-12-17(13-15-18)23(29)25-24-27(16-21(28)33-8-4)22-19(32-7-3)10-9-11-20(22)34-24/h9-15H,5-8,16H2,1-4H3/b25-24-
InChIKeyBOSIGXPINSRBFD-IZHYLOQSSA-N
XLogP3.44
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941641
ethyl 2-[4-methoxy-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941779
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2158782
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941876
4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939454
4-(dipropylsulfamoyl)-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885835
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41203689) is ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(OCC)c21.
What is the InChIKey of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BOSIGXPINSRBFD-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-5-26(6-2)35(30,31)18-14-12-17(13-15-18)23(29)25-24-27(16-21(28)33-8-4)22-19(32-7-3)10-9-11-20(22)34-24/h9-15H,5-8,16H2,1-4H3/b25-24-.
What are the key properties of ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).