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Chemical ID: 6996120
Chemical ID:
6996120
Name [?]:
3-allyl-5-(2-furylmethylene)-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccco3)S2)CC=C
InChi [?]:
InChI=1/C18H16N2O2S/c1-3-10-20-17(21)16(12-15-5-4-11-22-15)23-18(20)19-14-8-6-13(2)7-9-14/h3-9,11-12H,1,10H2,2H3
InChi Info:
AuxInfo=1/0/N:23,1,22,17,16,3,7,4,6,21,18,14,2,5,15,13,11,9,8,10,12,19,20/E:(6,7)(8,9)/rA:23nCCCCCCCNCNCOCCCCCCOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s9s13;s10;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24102 |
Area: | 506.88 |
Solvation: | -3.43099 |
Coulombic: | -31.2158 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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