Chemical ID: 7144817

c1cc(ccc1C=C2C(=O)N(C(=O)S2)c3ccc(c(c3)C(F)(F)F)Cl)C=O
Chemical ID:
7144817
Name [?]:
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=O)S2)c3ccc(c(c3)C(F)(F)F)Cl)C=O
InChi [?]:
InChI=1/C18H9ClF3NO3S/c19-14-6-5-12(8-13(14)18(20,21)22)23-16(25)15(27-17(23)26)7-10-1-3-11(9-24)4-2-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,16,17,7,20,26,6,3,15,19,18,8,9,12,21,25,22,23,24,11,27,10,13,14/E:(1,2)(3,4)(20,21,22)/rA:27nCCCCCCCCCONCOSCCCCCCCFFFClCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s18;s3;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H9ClF3NO3S
All Atoms:36
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.62201
Area:566.923
Solvation:-4.55106
Coulombic:-53.4676
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:411.783
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.39
LogP (Chemaxon):4.83

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