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Chemical ID: 5560664
Chemical ID:
5560664
Name [?]:
3-[[4-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4cccc(c4)C(=O)O)S2
InChi [?]:
InChI=1/C26H22N2O5S/c1-2-32-21-12-8-20(9-13-21)27-26-28-24(29)23(34-26)15-17-6-10-22(11-7-17)33-16-18-4-3-5-19(14-18)25(30)31/h3-15H,2,16H2,1H3,(H,30,31)(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,18,22,6,8,19,21,5,9,30,16,24,17,25,29,7,4,20,15,13,31,11,10,12,14,32,33,3,23,34/E:(6,7)(8,9)(10,11)(12,13)(30,31)/rA:34nCCOCCCCCCNCNCOCCCCCCCCOCCCCCCCCOOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s29;d31;s31;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7298 |
Area: | 733.407 |
Solvation: | -5.60542 |
Coulombic: | -71.9143 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.529 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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