Chemical ID: 5377075

Cc1cc(c2ccccc2n1)NC(=O)CSc3nc(cs3)c4ccc(cc4)Br
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

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Descriptor Annotations

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