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Chemical ID: 4512791
Chemical ID:
4512791
Name [?]:
3-ethyl-5-[(4-methoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)OC)SC1=S
InChi [?]:
InChI=1/C13H13NO2S2/c1-3-14-12(15)11(18-13(14)17)8-9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,9,13,10,12,7,8,11,6,4,17,3,5,14,18,16/E:(4,5)(6,7)/rA:18nCCNCOCCCCCCCCOCSCS/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s6;s3s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO2S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63528 |
Area: | 452.886 |
Solvation: | -2.68687 |
Coulombic: | -26.7294 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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