Chemical ID: 6121545

CCC(C)Oc1ccccc1C=C2C(=O)N(C(=S)S2)c3ccc(cc3)Br
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

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