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Chemical ID: 4789962
Chemical ID:
4789962
Name [?]:
5-[(2-methoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]amino-thiazol-4-one
SMILES [?]:
COc1ccccc1C=C2C(=O)N=C(S2)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H13F3N2O2S/c1-25-14-8-3-2-5-11(14)9-15-16(24)23-17(26-15)22-13-7-4-6-12(10-13)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,19,7,20,18,4,9,22,8,21,17,3,10,11,14,23,24,25,26,16,13,12,2,15/E:(19,20,21)/rA:26nCOCCCCCCCCCONCSNCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F3N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0013 |
Area: | 543.955 |
Solvation: | -3.59763 |
Coulombic: | -55.9791 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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