Chemical ID: 6140385

CCOc1ccccc1NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
Chemical ID:
6140385
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-(2-ethoxyphenyl)amino-thiazol-4-one
SMILES [?]:
CCOc1ccccc1NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-4-26-16-9-7-6-8-15(16)22-21-23-20(24)19(28-21)13-14-10-11-17(27-5-2)18(12-14)25-3/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,24,2,26,7,6,8,5,18,19,22,16,17,9,4,20,21,15,13,11,10,12,14,23,3,25,28/rA:28nCCOCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.48991
Area:629.331
Solvation:-6.24337
Coulombic:-51.3724
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:398.476
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.68
LogP (Chemaxon):4.13

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