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Chemical ID: 7140885
Chemical ID:
7140885
Name [?]:
methyl 4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
InChi [?]:
InChI=1/C19H13F3N2O3S/c1-27-17(26)12-7-5-11(6-8-12)9-15-16(25)24-18(28-15)23-14-4-2-3-13(10-14)19(20,21)22/h2-10H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,7,9,6,10,11,23,8,5,22,18,12,13,3,16,24,25,26,27,17,15,14,4,2,28/E:(5,6)(7,8)(20,21,22)/rA:28nCOCOCCCCCCCCCONCNCCCCCCCFFFS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13F3N2O3S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.115 |
Area: | 589.499 |
Solvation: | -3.62247 |
Coulombic: | -67.5327 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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