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Chemical ID: 6143565
Chemical ID:
6143565
Name [?]:
2-[[3-(4-ethoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCOc1ccc(cc1)N2C(=O)C(=Cc3ccccc3C(=O)O)SC2=S
InChi [?]:
InChI=1/C19H15NO4S2/c1-2-24-14-9-7-13(8-10-14)20-17(21)16(26-19(20)25)11-12-5-3-4-6-15(12)18(22)23/h3-11H,2H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,16,19,6,8,5,9,14,15,7,4,20,13,11,21,25,10,12,22,23,3,26,24/E:(7,8)(9,10)(22,23)/rA:26nCCOCCCCCCNCOCCCCCCCCCOOSCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s13;s10s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9568 |
Area: | 578.136 |
Solvation: | -3.49662 |
Coulombic: | -54.5717 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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