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Chemical ID: 4820522
Chemical ID:
4820522
Name [?]:
3-(2,4-dimethylphenyl)-2-thioxo-5-[(2,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)C)N2C(=O)C(=Cc3cc(c(cc3OC)OC)OC)SC2=S
InChi [?]:
InChI=1/C21H21NO4S2/c1-12-6-7-15(13(2)8-12)22-20(23)19(28-21(22)27)10-14-9-17(25-4)18(26-5)11-16(14)24-3/h6-11H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,21,25,23,3,4,7,15,13,18,2,6,14,5,19,16,17,12,10,27,9,11,20,24,22,28,26/rA:28nCCCCCCCCNCOCCCCCCCCOCOCOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s16;s24;s12;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO4S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97672 |
Area: | 599.3 |
Solvation: | -6.00578 |
Coulombic: | -39.72 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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