Chemical ID: 4113720

CN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3cccc(c3)C(F)(F)F
Chemical ID:
4113720
Name [?]:
5-[(4-hydroxyphenyl)methylene]-3-methyl-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-23-16(25)15(9-11-5-7-14(24)8-6-11)26-17(23)22-13-4-2-3-12(10-13)18(19,20)21/h2-10,24H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,8,12,9,11,6,22,7,21,17,10,5,3,15,23,24,25,26,16,2,13,4,14/E:(5,6)(7,8)(19,20,21)/rA:26nCNCOCCCCCCCCOSCNCCCCCCCFFF/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s5;s2s14;w15;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:9.68035
Area:530.715
Solvation:-3.58752
Coulombic:-59.4803
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:378.369
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.75
LogP (Chemaxon):5.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue