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Chemical ID: 5539560
Chemical ID:
5539560
Name [?]:
ethyl 4-[3-ethyl-5-[(4-hydroxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-23-19(25)18(13-14-5-11-17(24)12-6-14)28-21(23)22-16-9-7-15(8-10-16)20(26)27-4-2/h5-13,24H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,9,13,20,22,19,23,10,12,7,8,21,18,11,6,4,24,16,17,3,14,5,25,26,15/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCNCOCCCCCCCCOSCNCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s6;s3s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.464 |
Area: | 605.173 |
Solvation: | -3.66529 |
Coulombic: | -60.9415 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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