Chemical ID: 5818364

Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)CC#C
Chemical ID:
5818364
Name [?]:
3-prop-2-ynyl-5-[[4-(p-tolylmethoxy)phenyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)CC#C
InChi [?]:
InChI=1/C21H17NO3S/c1-3-12-22-20(23)19(26-21(22)24)13-16-8-10-18(11-9-16)25-14-17-6-4-15(2)5-7-17/h1,4-11,13H,12,14H2,2H3
InChi Info:
AuxInfo=1/0/N:26,1,25,3,7,4,6,12,14,11,15,24,16,8,2,13,5,10,17,18,21,20,19,22,9,23/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCOCCCCCCCCCONCOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17NO3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6405
Area:592.558
Solvation:-4.17348
Coulombic:-39.0927
Bond Count [?]
All:28
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:363.431
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.91
LogP (Chemaxon):4.34

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