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Chemical ID: 6769489
Chemical ID:
6769489
Name [?]:
N-benzothiazol-2-yl-2-[[3-(p-tolyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)c2nc(sn2)SCC(=O)Nc3nc4ccccc4s3
InChi [?]:
InChI=1/C18H14N4OS3/c1-11-6-8-12(9-7-11)16-21-18(26-22-16)24-10-15(23)20-17-19-13-4-2-3-5-14(13)25-17/h2-9H,10H2,1H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,24,3,7,4,6,14,2,5,20,25,15,8,18,10,19,17,9,12,16,13,26,11/E:(6,7)(8,9)/rA:26nCCCCCCCCNCSNSCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;d15;s15;s17;d18;s19;s20;d21;s22;d23;d20s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N4OS3 |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7677 |
Area: | 613.398 |
Solvation: | -3.56727 |
Coulombic: | -37.7141 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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