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Chemical ID: 5406881
Chemical ID:
5406881
Name [?]:
N-(6-bromobenzothiazol-2-yl)-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2nc3ccc(cc3s2)Br
InChi [?]:
InChI=1/C16H16BrN3OS3/c1-16(2,3)12-7-22-15(19-12)23-8-13(21)20-14-18-10-5-4-9(17)6-11(10)24-14/h4-7H,8H2,1-3H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,19,18,21,6,11,20,17,22,5,12,15,8,2,24,16,9,14,13,7,10,23/E:(1,2,3)/rA:24nCCCCCCSCNSCCONCNCCCCCCSBr/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16BrN3OS3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6565 |
Area: | 604.147 |
Solvation: | -3.44717 |
Coulombic: | -32.0601 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.45 |
LogP (Chemaxon): | 6.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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