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Chemical ID: 4186822
Chemical ID:
4186822
Name [?]:
3-(2,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)C)N2C(=O)C(=Cc3ccc(cc3)O)SC2=S
InChi [?]:
InChI=1/C18H15NO2S2/c1-11-3-8-15(12(2)9-11)19-17(21)16(23-18(19)22)10-13-4-6-14(20)7-5-13/h3-10,20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,15,19,16,18,4,7,13,2,6,14,17,5,12,10,22,9,20,11,23,21/E:(4,5)(6,7)/rA:23nCCCCCCCCNCOCCCCCCCCOSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s12;s9s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO2S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4581 |
Area: | 523.508 |
Solvation: | -2.62963 |
Coulombic: | -35.8162 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 341.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.65 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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