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Chemical ID: 5374331
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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