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Chemical ID: 5636634
Chemical ID:
5636634
Name [?]:
5-(m-tolylmethylene)-3-phenyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1)C=C2C(=O)N(C(=S)S2)c3ccccc3
InChi [?]:
InChI=1/C17H13NOS2/c1-12-6-5-7-13(10-12)11-15-16(19)18(17(20)21-15)14-8-3-2-4-9-14/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,4,3,5,17,21,7,8,2,6,16,9,10,13,12,11,14,15/E:(3,4)(8,9)/rA:21nCCCCCCCCCCONCSSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NOS2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6743 |
Area: | 493.873 |
Solvation: | -1.67251 |
Coulombic: | -20.9959 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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