Chemical ID: 6448181

CCOc1ccc2c(c1)sc(n2)N3C(=O)c4c(c(c(c(c4Cl)Cl)Cl)Cl)C3=O
Chemical ID:
6448181
Name [?]:
4,5,6,7-tetrachloro-2-(6-ethoxybenzothiazol-2-yl)-isoindoline-1,3-dione
SMILES [?]:
CCOc1ccc2c(c1)sc(n2)N3C(=O)c4c(c(c(c(c4Cl)Cl)Cl)Cl)C3=O
InChi [?]:
InChI=1/C17H8Cl4N2O3S/c1-2-26-6-3-4-7-8(5-6)27-17(22-7)23-15(24)9-10(16(23)25)12(19)14(21)13(20)11(9)18/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,6,9,4,7,8,16,17,21,18,20,19,14,26,11,22,25,23,24,12,13,15,27,3,10/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(24,25)/rA:27nCCOCCCCCCSCNNCOCCCCCCClClClClCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s20;s19;s18;s13s17;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H8Cl4N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.4116
Area:609.329
Solvation:-4.82164
Coulombic:-36.0931
Bond Count [?]
All:30
Single:21
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:462.134
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.44
LogP (Chemaxon):5.5

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Descriptor Annotations

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