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Chemical ID: 6279606
Chemical ID:
6279606
Name [?]:
ethyl 2-[6-bromo-2-(2-naphthylcarbonylimino)benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc4ccccc4c3)Br
InChi [?]:
InChI=1/C22H17BrN2O3S/c1-2-28-20(26)13-25-18-10-9-17(23)12-19(18)29-22(25)24-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,21,20,10,9,28,12,6,22,27,19,11,8,13,4,17,15,29,16,7,5,18,3,14/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9118 |
Area: | 608.985 |
Solvation: | -3.31279 |
Coulombic: | -44.5668 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 469.352 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.04 |
LogP (Chemaxon): | 6.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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