Chemical ID: 7140118

COc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
Chemical ID:
7140118
Name [?]:
5-[(4-methoxyphenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-25-12-8-6-11(7-9-12)10-15-16(24)23-17(26-15)22-14-5-3-2-4-13(14)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,5,7,4,8,9,6,3,21,16,10,11,14,22,23,24,25,15,13,12,2,26/E:(6,7)(8,9)(19,20,21)/rA:26nCOCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13F3N2O2S
All Atoms:39
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.42533
Area:540.918
Solvation:-4.09763
Coulombic:-54.8925
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:378.369
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.93
LogP (Chemaxon):4.98

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