Chemical ID: 4445701

CCOc1cc(ccc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OCC)S2
Chemical ID:
4445701
Name [?]:
ethyl 4-[5-[(3-ethoxy-4-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOc1cc(ccc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OCC)S2
InChi [?]:
InChI=1/C22H22N2O5S/c1-4-28-18-12-14(6-11-17(18)27-3)13-19-20(25)24-22(30-19)23-16-9-7-15(8-10-16)21(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,11,2,28,7,21,23,20,24,8,5,12,6,22,19,9,4,13,14,25,17,18,16,15,26,10,3,27,30/E:(7,8)(9,10)/rA:30nCCOCCCCCCOCCCCONCNCCCCCCCOOCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s28;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O5S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.6957
Area:673.107
Solvation:-6.13197
Coulombic:-62.2808
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:426.487
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.44
LogP (Chemaxon):4.08

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Descriptor Annotations

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