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Chemical ID: 4214196
Chemical ID:
4214196
Name [?]:
2-[4-[[2-(2-chlorophenyl)amino-4-oxo-thiazol-5-ylidene]methyl]-2-ethoxy-phenoxy]acetic acid
SMILES [?]:
CCOc1cc(ccc1OCC(=O)O)C=C2C(=O)N=C(S2)Nc3ccccc3Cl
InChi [?]:
InChI=1/C20H17ClN2O5S/c1-2-27-16-9-12(7-8-15(16)28-11-18(24)25)10-17-19(26)23-20(29-17)22-14-6-4-3-5-13(14)21/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,7,8,5,15,11,6,28,23,9,4,16,12,17,20,29,22,19,13,14,18,3,10,21/E:(24,25)/rA:29nCCOCCCCCCOCCOOCCCONCSNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s6;w15;s16;d17;s17;d19;s16s20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79133 |
Area: | 654.524 |
Solvation: | -6.57176 |
Coulombic: | -70.6256 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.878 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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