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Chemical ID: 5704136
Chemical ID:
5704136
Name [?]:
2-[3-(trifluoromethyl)phenyl]imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazol-4-ol
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=NC(=Nc3cccc(c3)C(F)(F)F)S2)O
InChi [?]:
InChI=1/C20H17F3N2O4S/c1-27-14-7-11(8-15(28-2)17(14)29-3)9-16-18(26)25-19(30-16)24-13-6-4-5-12(10-13)20(21,22)23/h4-10H,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,10,21,22,20,4,6,13,24,5,23,19,3,7,14,8,15,17,25,26,27,28,18,16,30,2,11,9,29/E:(1,2)(7,8)(14,15)(21,22,23)(27,28)/rA:30nCOCCCCCCOCOCCCCNCNCCCCCCCFFFSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s14s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36221 |
Area: | 614.047 |
Solvation: | -6.98896 |
Coulombic: | -70.4792 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.67 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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