Chemical ID: 5704136

COc1cc(cc(c1OC)OC)C=C2C(=NC(=Nc3cccc(c3)C(F)(F)F)S2)O
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

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Descriptor Annotations

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