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Chemical ID: 7147056
Chemical ID:
7147056
Name [?]:
4-[3-methyl-4-oxo-5-[[4-(p-tolylmethoxy)phenyl]methylene]thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=Nc4ccc(cc4)C(=O)O)S3)C
InChi [?]:
InChI=1/C26H22N2O4S/c1-17-3-5-19(6-4-17)16-32-22-13-7-18(8-14-22)15-23-24(29)28(2)26(33-23)27-21-11-9-20(10-12-21)25(30)31/h3-15H,16H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,33,3,7,4,6,12,14,25,27,24,28,11,15,16,8,2,13,5,26,23,10,17,18,29,21,22,20,19,30,31,9,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/rA:33nCCCCCCCCOCCCCCCCCCONCNCCCCCCCOOSC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O4S |
All Atoms: | 55 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0669 |
Area: | 699.924 |
Solvation: | -4.43121 |
Coulombic: | -61.3506 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.91 |
LogP (Chemaxon): | 5.95 |
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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