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Chemical ID: 4541102
Chemical ID:
4541102
Name [?]:
2-[[4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]methyl]benzonitrile
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2C#N)C=C3C(=O)N(C(=O)S3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C26H19ClN2O4S/c1-2-32-23-12-17(10-11-22(23)33-16-19-7-4-3-6-18(19)15-28)13-24-25(30)29(26(31)34-24)21-9-5-8-20(27)14-21/h3-14H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,30,16,13,31,29,7,8,5,20,33,18,11,6,17,12,32,28,9,4,21,22,25,34,19,24,23,26,3,10,27/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;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19ClN2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6576 |
Area: | 736.976 |
Solvation: | -5.76682 |
Coulombic: | -48.0593 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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