Chemical ID: 4107625

c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)OCC#N
Chemical ID:
4107625
Name [?]:
2-[2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)OCC#N
InChi [?]:
InChI=1/C18H12FN3O2S/c19-13-5-7-14(8-6-13)21-18-22-17(23)16(25-18)11-12-3-1-2-4-15(12)24-10-9-20/h1-8,11H,10H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,24,23,7,5,17,14,4,8,9,12,20,25,13,11,10,22,21/E:(5,6)(7,8)/rA:25nCCCCCCCCCONCNCCCCCCFSOCCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s4;s22;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12FN3O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.2819
Area:556.872
Solvation:-4.6399
Coulombic:-42.7596
Bond Count [?]
All:27
Single:17
Double:9
Rotors:4
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:353.371
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.66
LogP (Chemaxon):4.12

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