Chemical ID: 5818071

CCOc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl
Chemical ID:
5818071
Name [?]:
2-[[4-[[3-(4-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]methyl]benzonitrile
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H19ClN2O4S/c1-2-32-23-13-17(7-12-22(23)33-16-19-6-4-3-5-18(19)15-28)14-24-25(30)29(26(31)34-24)21-10-8-20(27)9-11-21/h3-14H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,7,30,32,29,33,8,5,20,18,11,6,17,12,31,28,9,4,21,22,25,34,19,24,23,26,3,10,27/E:(8,9)(10,11)/rA:34nCCOCCCCCCOCCCCCCCCNCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;t18;s6;w20;s21;d22;s22;s24;d25;s21s25;s24;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H19ClN2O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.557
Area:735.506
Solvation:-5.83063
Coulombic:-48.0338
Bond Count [?]
All:37
Single:24
Double:12
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:490.959
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.18
LogP (Chemaxon):5.7

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