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Chemical ID: 5660435
Chemical ID:
5660435
Name [?]:
5-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazol-4-ol
SMILES [?]:
COc1cc(ccc1O)C=C2C(=NC(=Nc3ccccc3C(F)(F)F)S2)O
InChi [?]:
InChI=1/C18H13F3N2O3S/c1-26-14-8-10(6-7-13(14)24)9-15-16(25)23-17(27-15)22-12-5-3-2-4-11(12)18(19,20)21/h2-9,24H,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,6,7,4,10,5,21,16,8,3,11,12,14,22,23,24,25,15,13,9,27,2,26/E:(19,20,21)/rA:27nCOCCCCCCOCCCNCNCCCCCCCFFFSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s22;s22;s11s14;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84914 |
Area: | 556.651 |
Solvation: | -5.06713 |
Coulombic: | -72.5163 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.83 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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