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Chemical ID: 7184602
Chemical ID:
7184602
Name [?]:
3-[5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COc1ccccc1C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C18H13NO4S2/c1-23-14-8-3-2-5-11(14)10-15-16(20)19(18(24)25-15)13-7-4-6-12(9-13)17(21)22/h2-10H,1H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,5,19,7,20,18,4,22,9,8,21,17,3,10,11,23,14,13,12,24,25,2,15,16/E:(21,22)/rA:25nCOCCCCCCCCCONCSSCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12NO4S2- |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.2948 |
Area: | 556.698 |
Solvation: | -45.2123 |
Coulombic: | -27.0562 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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