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Chemical ID: 6830214
Chemical ID:
6830214
Name [?]:
3-cyclohexyl-2-phenylimino-5-(1H-pyridin-5-ylmethylene)thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc[nH+]c3)S2)C4CCCCC4
InChi [?]:
InChI=1/C21H21N3OS/c25-20-19(14-16-8-7-13-22-15-16)26-21(23-17-9-3-1-4-10-17)24(20)18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,6,23,25,16,15,3,5,22,26,17,13,19,14,4,21,12,10,8,18,7,9,11,20/E:(3,4)(5,6)(9,10)(11,12)/rA:26nCCCCCCNCNCOCCCCCCN+CSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s8s12;s9;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N3OS+ |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1652 |
Area: | 526.782 |
Solvation: | -35.3347 |
Coulombic: | -16.2516 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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