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

C22H24ClN3O5S2 — CID 41203695

IUPACethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H24ClN3O5S2/c1-4-25(5-2)33(29,30)16-12-10-15(11-13-16)21(28)24-22-26(14-19(27)31-6-3)20-17(23)8-7-9-18(20)32-22/h7-13H,4-6,14H2,1-3H3/b24-22-
InChIKeyWIFJSQNDXSUQPQ-GYHWCHFESA-N
MW510.04 g/mol
LogP3.69
Rot. Bonds8

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

ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203695) has the molecular formula C22H24ClN3O5S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41203695
Molecular FormulaC22H24ClN3O5S2
Molecular Weight510.04 g/mol
Exact Mass509.08
IUPAC Nameethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H24ClN3O5S2/c1-4-25(5-2)33(29,30)16-12-10-15(11-13-16)21(28)24-22-26(14-19(27)31-6-3)20-17(23)8-7-9-18(20)32-22/h7-13H,4-6,14H2,1-3H3/b24-22-
InChIKeyWIFJSQNDXSUQPQ-GYHWCHFESA-N
XLogP3.69
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
ethyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941510
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941641
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4126298
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
ethyl 2-[4-methoxy-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941779
4-(diethylsulfamoyl)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202390
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4296352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41203695) is ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cccc(Cl)c21.
What is the InChIKey of ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WIFJSQNDXSUQPQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24ClN3O5S2/c1-4-25(5-2)33(29,30)16-12-10-15(11-13-16)21(28)24-22-26(14-19(27)31-6-3)20-17(23)8-7-9-18(20)32-22/h7-13H,4-6,14H2,1-3H3/b24-22-.
What are the key properties of ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 510.04 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).