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Chemical ID: 4840016
Chemical ID:
4840016
Name [?]:
5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-(4-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N=C(S2)Nc3ccc(cc3)O
InChi [?]:
InChI=1/C17H14N2O4S/c1-23-14-8-10(2-7-13(14)21)9-15-16(22)19-17(24-15)18-11-3-5-12(20)6-4-11/h2-9,20-21H,1H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,6,19,23,20,22,7,4,10,5,18,21,8,3,11,12,15,17,14,24,9,13,2,16/E:(3,4)(5,6)/rA:24nCOCCCCCCOCCCONCSNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;d14;s11s15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.86837 |
Area: | 534.573 |
Solvation: | -5.49597 |
Coulombic: | -67.477 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.37 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.03 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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