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Chemical ID: 6277811
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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