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Chemical ID: 5738617
Chemical ID:
5738617
Name [?]:
5-[(2,3-dimethoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]imino-thiazol-4-ol
SMILES [?]:
COc1cccc(c1OC)C=C2C(=NC(=Nc3cccc(c3)C(F)(F)F)S2)O
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-26-14-8-3-5-11(16(14)27-2)9-15-17(25)24-18(28-15)23-13-7-4-6-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,10,5,19,6,20,18,4,11,22,7,21,17,3,12,8,13,15,23,24,25,26,16,14,28,2,9,27/E:(20,21,22)/rA:28nCOCCCCCCOCCCCNCNCCCCCCCFFFSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s12s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33023 |
Area: | 577.976 |
Solvation: | -5.11917 |
Coulombic: | -64.3839 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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