Chemical ID: 6270923

COCCn1c2ccc(cc2sc1=NC(=O)c3ccc4ccccc4c3)Br
Chemical ID:
6270923
Name [?]:
N-[6-bromo-3-(2-methoxyethyl)benzothiazol-2-ylidene]naphthalene-2-carboxamide
SMILES [?]:
COCCn1c2ccc(cc2sc1=NC(=O)c3ccc4ccccc4c3)Br
InChi [?]:
InChI=1/C21H17BrN2O2S/c1-26-11-10-24-18-9-8-17(22)13-19(18)27-21(24)23-20(25)16-7-6-14-4-2-3-5-15(14)12-16/h2-9,12-13H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,21,24,19,18,8,7,4,3,26,10,20,25,17,9,6,11,15,13,27,14,5,16,2,12/rA:27nCOCCNCCCCCCSCNCOCCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17BrN2O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.5581
Area:575.766
Solvation:-2.83601
Coulombic:-34.9662
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:441.342
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.72
LogP (Chemaxon):6.25

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