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Chemical ID: 7140118
Chemical ID:
7140118
Name [?]:
5-[(4-methoxyphenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-25-12-8-6-11(7-9-12)10-15-16(24)23-17(26-15)22-14-5-3-2-4-13(14)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,5,7,4,8,9,6,3,21,16,10,11,14,22,23,24,25,15,13,12,2,26/E:(6,7)(8,9)(19,20,21)/rA:26nCOCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2O2S |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42533 |
Area: | 540.918 |
Solvation: | -4.09763 |
Coulombic: | -54.8925 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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