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Chemical ID: 6468856
Chemical ID:
6468856
Name [?]:
5-[(4-allyloxyphenyl)methylene]-2-(4-methoxyphenyl)imino-3-methyl-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCC=C)SC1=Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H20N2O3S/c1-4-13-26-18-9-5-15(6-10-18)14-19-20(24)23(2)21(27-19)22-16-7-11-17(25-3)12-8-16/h4-12,14H,1,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:16,1,27,15,8,12,21,25,9,11,22,24,14,6,7,20,23,10,5,3,18,19,2,4,26,13,17/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCNCOCCCCCCCCOCCCSCNCCCCCCOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3927 |
Area: | 595.556 |
Solvation: | -4.49621 |
Coulombic: | -40.9953 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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