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Chemical ID: 6829107
Chemical ID:
6829107
Name [?]:
3-phenyl-2-phenylimino-5-(1H-pyridin-2-ylmethylene)thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3cccc[nH+]3)S2)c4ccccc4
InChi [?]:
InChI=1/C21H15N3OS/c25-20-19(15-17-11-7-8-14-22-17)26-21(23-16-9-3-1-4-10-16)24(20)18-12-5-2-6-13-18/h1-15H/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,6,23,25,16,17,3,5,15,22,26,18,13,4,14,21,12,10,8,19,7,9,11,20/E:(3,4)(5,6)(9,10)(12,13)/rA:26nCCCCCCNCNCOCCCCCCCN+SCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s8s12;s9;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N3OS+ |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.8557 |
Area: | 508.273 |
Solvation: | -31.5626 |
Coulombic: | -16.7514 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.64 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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