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Chemical ID: 4188736
Chemical ID:
4188736
Name [?]:
5-[(4-allyloxy-3-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C20H18N2O3S/c1-3-11-25-16-10-9-14(12-17(16)24-2)13-18-19(23)22-20(26-18)21-15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:12,1,11,23,22,24,21,25,6,7,10,4,13,5,20,8,3,14,15,18,19,17,16,2,9,26/E:(5,6)(7,8)/rA:26nCOCCCCCCOCCCCCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45639 |
Area: | 590.851 |
Solvation: | -5.31489 |
Coulombic: | -45.0545 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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