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Chemical ID: 6845729
Chemical ID:
6845729
Name [?]:
3-[5-[[3-methoxy-4-(p-tolylmethoxy)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoate
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2OC)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-]
InChi [?]:
InChI=1/C22H21NO5S2/c1-14-3-5-15(6-4-14)13-28-17-8-7-16(11-18(17)27-2)12-19-21(26)23(22(29)30-19)10-9-20(24)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,3,7,4,6,12,11,27,26,14,18,8,2,5,13,10,15,19,28,20,23,22,29,30,21,16,9,24,25/E:(3,4)(5,6)(24,25)/rA:30nCCCCCCCCOCCCCCCOCCCCONCSSCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;w18;s19;d20;s20;s22;d23;s19s23;s22;s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20NO5S2- |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.4269 |
Area: | 679.983 |
Solvation: | -47.4265 |
Coulombic: | -33.1932 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.53 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.6 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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