Chemical ID: 4461088

c1ccc2c(c1)nc(s2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br
Chemical ID:
4461088
Name [?]:
2-benzothiazol-2-ylsulfanyl-N-[4-(4-bromophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
c1ccc2c(c1)nc(s2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C18H12BrN3OS3/c19-12-7-5-11(6-8-12)14-9-24-17(20-14)22-16(23)10-25-18-21-13-3-1-2-4-15(13)26-18/h1-9H,10H2,(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,21,25,22,24,18,11,20,23,5,17,4,12,15,8,26,16,7,14,13,19,10,9/E:(5,6)(7,8)/rA:26nCCCCCCNCSSCCONCNCCSCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12BrN3OS3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.3252
Area:625.478
Solvation:-3.31174
Coulombic:-34.0383
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:462.409
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.41
LogP (Chemaxon):6.63

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