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Chemical ID: 7010407
Chemical ID:
7010407
Name [?]:
3-allyl-5-benzylidene-2-(3-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
C=CCN1C(=O)C(=Cc2ccccc2)SC1=Nc3cccc(c3)O
InChi [?]:
InChI=1/C19H16N2O2S/c1-2-11-21-18(23)17(12-14-7-4-3-5-8-14)24-19(21)20-15-9-6-10-16(22)13-15/h2-10,12-13,22H,1,11H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,13,20,10,14,19,21,3,8,23,9,18,22,7,5,16,17,4,24,6,15/E:(4,5)(7,8)/rA:24nCCCNCOCCCCCCCCSCNCCCCCCO/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s7;s4s15;w16;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99305 |
Area: | 514.281 |
Solvation: | -2.86397 |
Coulombic: | -43.3416 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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