Chemical ID: 5561702

CCOc1cc(ccc1OCC#N)C=C2C(=O)N(C(=O)S2)c3ccccc3
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

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