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Chemical ID: 4461088
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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