Chemical ID: 5558266

c1ccc(c(c1)COc2ccccc2C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)C#N
Chemical ID:
5558266
Name [?]:
2-[[2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)COc2ccccc2C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)C#N
InChi [?]:
InChI=1/C24H16FN3O2S/c25-19-9-11-20(12-10-19)27-24-28-23(29)22(31-24)13-16-5-3-4-8-21(16)30-15-18-7-2-1-6-17(18)14-26/h1-13H,15H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:2,1,12,11,13,3,6,10,24,26,23,27,15,30,7,14,4,5,25,22,9,16,17,20,28,31,21,19,18,8,29/E:(9,10)(11,12)/rA:31nCCCCCCCOCCCCCCCCCONCNCCCCCCFSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s16s20;s4;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H16FN3O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.2295
Area:652.318
Solvation:-4.0785
Coulombic:-45.2454
Bond Count [?]
All:34
Single:21
Double:12
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:429.467
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.6
LogP (Chemaxon):5.83

Name Annotations

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Descriptor Annotations

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