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Chemical ID: 6611464
Chemical ID:
6611464
Name [?]:
4-[5-[[2-(carboxymethoxy)phenyl]methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H16N2O6S/c1-22-18(25)16(10-13-4-2-3-5-15(13)28-11-17(23)24)29-20(22)21-14-8-6-12(7-9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,9,10,8,11,23,25,22,26,6,14,24,7,21,12,5,15,3,27,19,20,2,16,17,4,28,29,13,18/E:(6,7)(8,9)(23,24)(26,27)/rA:29nCNCOCCCCCCCCOCCOOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;d15;s15;s5;s2s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O6S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9891 |
Area: | 613.616 |
Solvation: | -5.35129 |
Coulombic: | -86.0251 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.15 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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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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