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Chemical ID: 6121545
Chemical ID:
6121545
Name [?]:
3-(4-bromophenyl)-5-[(2-sec-butoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCC(C)Oc1ccccc1C=C2C(=O)N(C(=S)S2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,9,8,10,7,22,24,21,25,12,3,11,23,20,6,13,14,17,26,16,15,5,18,19/E:(8,9)(10,11)/rA:26cCCCCOCCCCCCCCCONCSSCCCCCCBr/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrNO2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6975 |
Area: | 602.769 |
Solvation: | -2.37171 |
Coulombic: | -28.6164 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.35 |
LogP (Chemaxon): | 6.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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