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Chemical ID: 5319559
Chemical ID:
5319559
Name [?]:
2-[4-[[2-(2,3-dimethylphenyl)amino-4-oxo-thiazol-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
Cc1cccc(c1C)NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2
InChi [?]:
InChI=1/C21H20N2O5S/c1-12-5-4-6-15(13(12)2)22-21-23-20(26)18(29-21)10-14-7-8-16(17(9-14)27-3)28-11-19(24)25/h4-10H,11H2,1-3H3,(H,24,25)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,8,23,4,3,5,17,18,21,15,25,2,7,16,6,19,20,14,26,12,10,9,11,27,28,13,22,24,29/E:(24,25)/rA:29nCCCCCCCCNCNCOCCCCCCCCOCOCCOOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;d26;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09983 |
Area: | 636.448 |
Solvation: | -6.81136 |
Coulombic: | -69.3552 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.96 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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