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Chemical ID: 5139499
Chemical ID:
5139499
Name [?]:
5-[(4-allyloxy-3-methoxy-phenyl)methylene]-2-(2-methoxy-5-methyl-phenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC=C)S2)OC
InChi [?]:
InChI=1/C22H22N2O4S/c1-5-10-28-18-9-7-15(12-19(18)27-4)13-20-21(25)24-22(29-20)23-16-11-14(2)6-8-17(16)26-3/h5-9,11-13H,1,10H2,2-4H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:26,1,29,22,25,3,16,4,17,24,7,20,14,2,15,6,5,18,19,13,11,9,8,10,12,28,21,23,27/rA:29nCCCCCCCNCNCOCCCCCCCCOCOCCCSOC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;d25;s9s13;s5;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3934 |
Area: | 651.857 |
Solvation: | -6.90303 |
Coulombic: | -51.4447 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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