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Chemical ID: 4314615
Chemical ID:
4314615
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-3-(3,4-dimethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S
InChi [?]:
InChI=1/C18H15NO3S2/c1-10-3-5-13(7-11(10)2)19-17(22)16(24-18(19)23)9-12-4-6-14(20)15(21)8-12/h3-9,20-21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,15,4,16,6,19,13,2,7,14,5,17,18,12,10,23,9,21,20,11,24,22/rA:24nCCCCCCCCNCOCCCCCCCCOOSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s12;s9s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79876 |
Area: | 543.897 |
Solvation: | -3.79867 |
Coulombic: | -51.1009 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 357.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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