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Chemical ID: 6468720
Chemical ID:
6468720
Name [?]:
5-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-3-isopropyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CC(C)N1C(=O)C(=Cc2cc(c(c(c2)Br)O)Br)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H16Br2N2O2S/c1-11(2)23-18(25)16(10-12-8-14(20)17(24)15(21)9-12)26-19(23)22-13-6-4-3-5-7-13/h3-11,24H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,24,23,25,22,26,10,14,8,2,9,21,11,13,7,12,5,19,17,15,20,4,16,6,18/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)/rA:26nCCCNCOCCCCCCCCBrOBrSCNCCCCCC/rB:s1;s2;s2;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s12;s11;s7;s4s18;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16Br2N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4383 |
Area: | 561.106 |
Solvation: | -2.58937 |
Coulombic: | -42.2118 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 496.217 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.31 |
LogP (Chemaxon): | 6.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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