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Chemical ID: 4841317
Chemical ID:
4841317
Name [?]:
5-[(4-diethylaminophenyl)methylene]-3-(4-hydroxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)O
InChi [?]:
InChI=1/C20H20N2O2S2/c1-3-21(4-2)15-7-5-14(6-8-15)13-18-19(24)22(20(25)26-18)16-9-11-17(23)12-10-16/h5-13,23H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,10,7,11,21,25,22,24,12,9,6,20,23,13,14,17,3,16,26,15,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCNCCCCCCCCCCCONCSSCCCCCCO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9132 |
Area: | 595.6 |
Solvation: | -2.97675 |
Coulombic: | -41.6614 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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