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Chemical ID: 5409186
Chemical ID:
5409186
Name [?]:
N-(2-methyl-4-quinolyl)-2-(4-phenylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
Cc1cc(c2ccccc2n1)NC(=O)CSc3nc(cs3)c4ccccc4
InChi [?]:
InChI=1/C21H17N3OS2/c1-14-11-18(16-9-5-6-10-17(16)22-14)23-20(25)13-27-21-24-19(12-26-21)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,7,8,23,27,6,9,3,20,15,2,22,5,10,4,19,13,17,11,12,18,14,21,16/E:(3,4)(7,8)/rA:27nCCCCCCCCCCNNCOCSCNCCSCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s4;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8493 |
Area: | 613.268 |
Solvation: | -3.4824 |
Coulombic: | -32.9541 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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