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Chemical ID: 7139993
Chemical ID:
7139993
Name [?]:
5-benzylidene-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C17H11F3N2OS/c18-17(19,20)12-8-4-5-9-13(12)21-16-22-15(23)14(24-16)10-11-6-2-1-3-7-11/h1-10H,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,16,3,5,18,15,7,4,19,14,8,9,12,20,21,22,23,13,11,10,24/E:(2,3)(6,7)(18,19,20)/rA:24nCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s20;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11F3N2OS |
All Atoms: | 35 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88794 |
Area: | 503.28 |
Solvation: | -2.69406 |
Coulombic: | -48.7982 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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