Chemical ID: 5374331

CC(C)(C)C(=O)C(=c1n(c(=O)c(=Cc2cn(nc2c3cccnc3)c4ccccc4)s1)c5ccc(cc5)F)C#N
Chemical ID:
5374331
Name [?]:
2-[3-(4-fluorophenyl)-4-oxo-5-[[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]methylene]thiazolidin-2-ylidene]-4,4-dimethyl-3-oxo-pentanenitrile
SMILES [?]:
CC(C)(C)C(=O)C(=c1n(c(=O)c(=Cc2cn(nc2c3cccnc3)c4ccccc4)s1)c5ccc(cc5)F)C#N
InChi [?]:
InChI=1/C31H24FN5O2S/c1-31(2,3)28(38)25(17-33)30-37(24-13-11-22(32)12-14-24)29(39)26(40-30)16-21-19-36(23-9-5-4-6-10-23)35-27(21)20-8-7-15-34-18-20/h4-16,18-19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,27,29,21,20,26,30,34,36,33,37,22,13,39,24,15,19,14,35,25,32,7,12,18,5,10,8,2,38,40,23,17,16,9,6,11,31/E:(1,2,3)(5,6)(9,10)(11,12)(13,14)/rA:40nCCCCCOCCNCOCCCCNNCCCCCNCCCCCCCSCCCCCCFCN/rB:s1;s2;s2;s2;d5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;s16;s14d17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;s8s12;s9;s32;d33;s34;d35;d32s36;s35;s7;t39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H24FN5O2S
All Atoms:40
Heavy Atoms:40
Chiral Atoms:0
ZAP Information [?]
Total:13.1306
Area:741.156
Solvation:-5.39832
Coulombic:-42.3629
Bond Count [?]
All:44
Single:28
Double:15
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:549.619
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.35
LogP (Chemaxon):7.32

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Descriptor Annotations

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