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Chemical ID: 6282078
Chemical ID:
6282078
Name [?]:
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-fluoro-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2c(cccc2sc1=NC(=O)COc3ccc(cc3Cl)Cl)F
InChi [?]:
InChI=1/C19H15Cl2FN2O4S/c1-2-27-17(26)9-24-18-13(22)4-3-5-15(18)29-19(24)23-16(25)10-28-14-7-6-11(20)8-12(14)21/h3-8H,2,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,23,22,25,6,19,24,26,9,21,13,17,4,8,15,28,27,29,16,7,18,5,3,20,14/rA:29nCCOCOCNCCCCCCSCNCOCOCCCCCCClClF/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15Cl2FN2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12726 |
Area: | 614.336 |
Solvation: | -6.23115 |
Coulombic: | -53.1906 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.06 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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