Chemical ID: 6961971

CC(C)COc1cccc(c1)C(=O)NC(=S)Nc2cc3c(cc2Cl)nn(n3)c4ccccc4
Chemical ID:
6961971
Name [?]:
N-[(6-chloro-2-phenyl-benzotriazol-5-yl)thiocarbamoyl]-3-isobutoxy-benzamide
SMILES [?]:
CC(C)COc1cccc(c1)C(=O)NC(=S)Nc2cc3c(cc2Cl)nn(n3)c4ccccc4
InChi [?]:
InChI=1/C24H22ClN5O2S/c1-15(2)14-32-18-10-6-7-16(11-18)23(31)27-24(33)26-20-13-22-21(12-19(20)25)28-30(29-22)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H2,26,27,31,33)
InChi Info:
AuxInfo=1/1/N:1,3,31,30,32,8,9,29,33,7,11,22,19,4,2,10,28,6,23,18,21,20,12,15,24,17,14,25,27,26,13,5,16/E:(1,2)(4,5)(8,9)/rA:33nCCCCOCCCCCCCONCSNCCCCCCClNNNCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;d15;s15;s17;d18;s19;s20;s21;s18d22;s23;d21;s25;d20s26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22ClN5O2S
All Atoms:55
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.7546
Area:721.625
Solvation:-4.28602
Coulombic:-47.4281
Bond Count [?]
All:36
Single:24
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:479.983
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:7.23
LogP (Chemaxon):5.5

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