Chemical ID: 4789962

COc1ccccc1C=C2C(=O)N=C(S2)Nc3cccc(c3)C(F)(F)F
Chemical ID:
4789962
Name [?]:
5-[(2-methoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]amino-thiazol-4-one
SMILES [?]:
COc1ccccc1C=C2C(=O)N=C(S2)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-25-14-8-3-2-5-11(14)9-15-16(24)23-17(26-15)22-13-7-4-6-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,19,7,20,18,4,9,22,8,21,17,3,10,11,14,23,24,25,26,16,13,12,2,15/E:(19,20,21)/rA:26nCOCCCCCCCCCONCSNCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13F3N2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.0013
Area:543.955
Solvation:-3.59763
Coulombic:-55.9791
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:378.369
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.19
LogP (Chemaxon):4.83

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