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Chemical ID: 4255762
Chemical ID:
4255762
Name [?]:
3-(4-hydroxyphenyl)-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)O
InChi [?]:
InChI=1/C19H17NO5S2/c1-23-14-8-11(9-15(24-2)17(14)25-3)10-16-18(22)20(19(26)27-16)12-4-6-13(21)7-5-12/h4-10,21H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,22,26,23,25,4,6,13,5,21,24,3,7,14,8,15,18,17,27,16,2,11,9,19,20/E:(1,2)(4,5)(6,7)(8,9)(14,15)(23,24)/rA:27nCOCCCCCCOCOCCCCONCSSCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO5S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50997 |
Area: | 581.325 |
Solvation: | -7.02315 |
Coulombic: | -55.8996 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.33 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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