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Chemical ID: 7140021
Chemical ID:
7140021
Name [?]:
5-(p-tolylmethylene)-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
InChi [?]:
InChI=1/C18H13F3N2OS/c1-11-5-7-12(8-6-11)9-15-16(24)23-17(25-15)22-14-4-2-3-13(10-14)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,3,7,4,6,8,20,2,5,19,15,9,10,13,21,22,23,24,14,12,11,25/E:(5,6)(7,8)(19,20,21)/rA:25nCCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2OS |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6647 |
Area: | 531.645 |
Solvation: | -2.62642 |
Coulombic: | -48.422 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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