Chemical ID: 6121994

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)Br)O)S2)C4CCCCC4
Chemical ID:
6121994
Name [?]:
5-[(3-bromo-4-hydroxy-phenyl)methylene]-3-cyclohexyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)Br)O)S2)C4CCCCC4
InChi [?]:
InChI=1/C22H21BrN2O2S/c23-18-13-15(11-12-19(18)26)14-20-21(27)25(17-9-5-2-6-10-17)22(28-20)24-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,17,26H,2,5-6,9-10H2
InChi Info:
AuxInfo=1/0/N:1,26,2,6,25,27,3,5,24,28,15,16,19,13,14,4,23,18,17,12,10,8,20,7,9,21,11,22/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCNCNCOCCCCCCCCBrOSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s8s12;s9;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrN2O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.6358
Area:568.456
Solvation:-2.5756
Coulombic:-43.0319
Bond Count [?]
All:31
Single:22
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:457.384
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.45
LogP (Chemaxon):6.69

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