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Chemical ID: 7142301
Chemical ID:
7142301
Name [?]:
3-[5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-4-methyl-benzoic acid
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N(C(=S)S2)c3cc(ccc3C)C(=O)O
InChi [?]:
InChI=1/C20H17NO5S2/c1-3-26-16-8-12(5-7-15(16)22)9-17-18(23)21(20(27)28-17)14-10-13(19(24)25)6-4-11(14)2/h4-10,22H,3H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,23,7,22,8,5,11,20,24,6,21,19,9,4,12,13,26,16,15,10,14,27,28,3,17,18/E:(24,25)/rA:28nCCOCCCCCCOCCCONCSSCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s24;s21;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO5S2 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.5948 |
Area: | 622.12 |
Solvation: | -4.95825 |
Coulombic: | -69.5292 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.17 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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