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Chemical ID: 5377075
Chemical ID:
5377075
Name [?]:
2-[4-(4-bromophenyl)thiazol-2-yl]sulfanyl-N-(2-methyl-4-quinolyl)-acetamide
SMILES [?]:
Cc1cc(c2ccccc2n1)NC(=O)CSc3nc(cs3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H16BrN3OS2/c1-13-10-18(16-4-2-3-5-17(16)23-13)24-20(26)12-28-21-25-19(11-27-21)14-6-8-15(22)9-7-14/h2-11H,12H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,7,8,6,9,23,27,24,26,3,20,15,2,22,25,5,10,4,19,13,17,28,11,12,18,14,21,16/E:(6,7)(8,9)/rA:28nCCCCCCCCCCNNCOCSCNCCSCCCCCCBr/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16BrN3OS2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6449 |
Area: | 644.297 |
Solvation: | -3.46251 |
Coulombic: | -32.6758 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 470.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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