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Chemical ID: 6035070
Chemical ID:
6035070
Name [?]:
2-(4-methoxyphenyl)-1-[2-[2-(trifluoromethyl)phenyl]thiazolidin-3-yl]-ethanone
SMILES [?]:
COc1ccc(cc1)CC(=O)N2CCSC2c3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C19H18F3NO2S/c1-25-14-8-6-13(7-9-14)12-17(24)23-10-11-26-18(23)15-4-2-3-5-16(15)19(20,21)22/h2-9,18H,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,21,5,7,4,8,13,14,9,6,3,17,22,10,16,23,24,25,26,12,11,2,15/E:(6,7)(8,9)(20,21,22)/rA:26cCOCCCCCCCCONCCSCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18F3NO2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.63312 |
Area: | 535.216 |
Solvation: | -4.74728 |
Coulombic: | -43.8674 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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