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Chemical ID: 4445701
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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