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Chemical ID: 4314771
Chemical ID:
4314771
Name [?]:
3-(2,3-dimethylphenyl)-5-(1-naphthylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3cccc4c3cccc4)SC2=S
InChi [?]:
InChI=1/C22H17NOS2/c1-14-7-5-12-19(15(14)2)23-21(24)20(26-22(23)25)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,22,21,4,16,3,23,17,15,20,5,13,2,7,18,14,19,6,12,10,25,9,11,26,24/rA:26nCCCCCCCCNCOCCCCCCCCCCCCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17NOS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.047 |
Area: | 559.035 |
Solvation: | -1.92883 |
Coulombic: | -21.574 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 375.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.32 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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