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Chemical ID: 5561702
Chemical ID:
5561702
Name [?]:
2-[4-[(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]-2-ethoxy-phenoxy]acetonitrile
SMILES [?]:
CCOc1cc(ccc1OCC#N)C=C2C(=O)N(C(=O)S2)c3ccccc3
InChi [?]:
InChI=1/C20H16N2O4S/c1-2-25-17-12-14(8-9-16(17)26-11-10-21)13-18-19(23)22(20(24)27-18)15-6-4-3-5-7-15/h3-9,12-13H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,25,24,26,23,27,7,8,12,11,5,14,6,22,9,4,15,16,19,13,18,17,20,3,10,21/E:(4,5)(6,7)/rA:27nCCOCCCCCCOCCNCCCONCOSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s6;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66241 |
Area: | 602.927 |
Solvation: | -6.41076 |
Coulombic: | -45.4971 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.418 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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