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Chemical ID: 7140045
Chemical ID:
7140045
Name [?]:
5-[(4-hydroxyphenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)N=C2NC(=O)C(=Cc3ccc(cc3)O)S2
InChi [?]:
InChI=1/C17H11F3N2O2S/c18-17(19,20)12-3-1-2-4-13(12)21-16-22-15(24)14(25-16)9-10-5-7-11(23)8-6-10/h1-9,23H,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,19,23,20,22,17,18,21,5,4,16,14,12,7,8,9,10,11,13,24,15,25/E:(5,6)(7,8)(18,19,20)/rA:25nCCCCCCCFFFNCNCOCCCCCCCCOS/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11F3N2O2S |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37584 |
Area: | 519.248 |
Solvation: | -3.60537 |
Coulombic: | -63.7178 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.343 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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