Chemical ID: 6272559

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3OC)OC)Br
Chemical ID:
6272559
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2,4-dimethoxy-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3OC)OC)Br
InChi [?]:
InChI=1/C20H21BrN2O4S/c1-4-27-10-9-23-16-8-5-13(21)11-18(16)28-20(23)22-19(24)15-7-6-14(25-2)12-17(15)26-3/h5-8,11-12H,4,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,25,2,9,20,19,8,5,4,11,22,10,21,18,7,23,12,16,14,28,15,6,17,26,24,3,13/rA:28nCCOCCNCCCCCCSCNCOCCCCCCOCOCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s21;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrN2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.24103
Area:597.474
Solvation:-5.69583
Coulombic:-45.4738
Bond Count [?]
All:30
Single:22
Double:8
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:465.362
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.71
LogP (Chemaxon):5.09

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