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Chemical ID: 6121994
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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