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Chemical ID: 4145945
Chemical ID:
4145945
Name [?]:
5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-3-(2-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N(C(=S)S2)c3ccccc3OC
InChi [?]:
InChI=1/C19H17NO4S2/c1-3-24-16-10-12(8-9-14(16)21)11-17-18(22)20(19(25)26-17)13-6-4-5-7-15(13)23-2/h4-11,21H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,21,22,20,23,7,8,5,11,6,19,9,24,4,12,13,16,15,10,14,25,3,17,18/rA:26nCCOCCCCCCOCCCONCSSCCCCCCOC/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1344 |
Area: | 580.785 |
Solvation: | -5.38523 |
Coulombic: | -49.925 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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