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Chemical ID: 5145113
Chemical ID:
5145113
Name [?]:
methyl 2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C21H19FN2O5S/c1-3-28-17-10-13(4-9-16(17)29-12-19(25)27-2)11-18-20(26)24-21(30-18)23-15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,15,2,7,25,27,24,28,8,5,16,11,6,26,23,9,4,17,12,18,21,29,22,20,13,19,14,3,10,30/E:(5,6)(7,8)/rA:30nCCOCCCCCCOCCOOCCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.78016 |
Area: | 659.357 |
Solvation: | -7.70376 |
Coulombic: | -64.2349 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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