Chemical ID: 5145116

CCOc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
Chemical ID:
5145116
Name [?]:
5-[(3-ethoxy-4-prop-2-ynoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C21H17FN2O3S/c1-3-11-27-17-10-5-14(12-18(17)26-4-2)13-19-20(25)24-21(28-19)23-16-8-6-15(22)7-9-16/h1,5-10,12-13H,4,11H2,2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,7,23,25,22,26,8,11,5,14,6,24,21,9,4,15,16,19,27,20,18,17,3,10,28/E:(6,7)(8,9)/rA:28nCCOCCCCCCOCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17FN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.00798
Area:623.308
Solvation:-6.57472
Coulombic:-48.2282
Bond Count [?]
All:30
Single:20
Double:9
Rotors:6
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:396.436
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.51
LogP (Chemaxon):4.6

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