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Chemical ID: 6190681
Chemical ID:
6190681
Name [?]:
5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-(4-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1O)OC)C=C2C(=O)NC(=Nc3ccc(cc3)O)S2
InChi [?]:
InChI=1/C18H16N2O5S/c1-24-13-7-10(8-14(25-2)16(13)22)9-15-17(23)20-18(26-15)19-11-3-5-12(21)6-4-11/h3-9,21-22H,1-2H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,11,20,24,21,23,4,6,12,5,19,22,3,7,13,8,14,17,18,16,25,9,15,2,10,26/E:(1,2)(3,4)(5,6)(7,8)(13,14)(24,25)/rA:26nCOCCCCCCOOCCCCONCNCCCCCCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.0678 |
Area: | 563.819 |
Solvation: | -7.02767 |
Coulombic: | -73.6486 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.396 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.11 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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