Chemical ID: 6277811

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)Cl)Cl)Br
Chemical ID:
6277811
Name [?]:
methyl 2-[6-bromo-2-(3,5-dichlorobenzoyl)imino-benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(cc(c3)Cl)Cl)Br
InChi [?]:
InChI=1/C17H11BrCl2N2O3S/c1-25-15(23)8-22-13-3-2-10(18)6-14(13)26-17(22)21-16(24)9-4-11(19)7-12(20)5-9/h2-7H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,19,23,11,21,5,18,10,20,22,7,12,3,16,14,26,25,24,15,6,4,17,2,13/E:(4,5)(11,12)(19,20)/rA:26nCOCOCNCCCCCCSCNCOCCCCCCClClBr/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11BrCl2N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.4719
Area:595.704
Solvation:-3.42064
Coulombic:-42.8912
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:474.156
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.59
LogP (Chemaxon):6.02

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