Chemical ID: 5145109

COc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
Chemical ID:
5145109
Name [?]:
2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCC#C)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C20H15FN2O3S/c1-3-10-26-16-9-4-13(11-17(16)25-2)12-18-19(24)23-20(27-18)22-15-7-5-14(21)6-8-15/h1,4-9,11-12H,10H2,2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:12,1,11,6,22,24,21,25,7,10,4,13,5,23,20,8,3,14,15,18,26,19,17,16,2,9,27/E:(5,6)(7,8)/rA:27nCOCCCCCCOCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15FN2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.24033
Area:596.304
Solvation:-6.66728
Coulombic:-47.9677
Bond Count [?]
All:29
Single:19
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:382.409
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.08
LogP (Chemaxon):4.26

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Descriptor Annotations

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