Chemical ID: 6464117

c1ccc2c(c1)cc3ccccc3c2C=C4C(=O)NC(=Nc5cccc(c5)C(F)(F)F)S4
Chemical ID:
6464117
Name [?]:
5-(9-anthrylmethylene)-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1ccc2c(c1)cc3ccccc3c2C=C4C(=O)NC(=Nc5cccc(c5)C(F)(F)F)S4
InChi [?]:
InChI=1/C25H15F3N2OS/c26-25(27,28)17-8-5-9-18(13-17)29-24-30-23(31)22(32-24)14-21-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)21/h1-14H,(H,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,10,2,11,24,6,9,25,23,3,12,7,27,15,5,8,26,22,4,13,14,16,17,20,28,29,30,31,21,19,18,32/E:(1,2)(3,4)(6,7)(10,11)(15,16)(19,20)(26,27,28)/rA:32nCCCCCCCCCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;d9;s10;d11;d8s12;d4s13;s14;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H15F3N2OS
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.0167
Area:612.132
Solvation:-3.28657
Coulombic:-49.3654
Bond Count [?]
All:36
Single:23
Double:13
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:448.461
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.55
LogP (Chemaxon):7.24

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