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Chemical ID: 7189971
Chemical ID:
7189971
Name [?]:
2-(1H-pyridin-2-ylimino)-5-[[3-(trifluoromethyl)phenyl]methyl]thiazolidin-4-one
SMILES [?]:
c1cc[nH+]c(c1)N=C2NC(=O)C(S2)Cc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C16H12F3N3OS/c17-16(18,19)11-5-3-4-10(8-11)9-12-14(23)22-15(24-12)21-13-6-1-2-7-20-13/h1-8,12H,9H2,(H,20,21,22,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,6,3,20,14,15,19,12,5,10,8,21,22,23,24,4,7,9,11,13/E:(17,18,19)/rA:24cCCCN+CCNCNCOCSCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s8s12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F3N3OS+ |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.4308 |
Area: | 517.657 |
Solvation: | -35.3722 |
Coulombic: | -37.8095 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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