Chemical ID: 6279606

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3ccc4ccccc4c3)Br
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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Descriptor Annotations

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