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Chemical ID: 5816253
Chemical ID:
5816253
Name [?]:
2-phenyl-5-thiazol-2-ylamino-5-(trifluoromethyl)-1H-imidazol-4-one
SMILES [?]:
c1ccc(cc1)C2=NC(=O)C(N2)(C(F)(F)F)Nc3nccs3
InChi [?]:
InChI=1/C13H9F3N4OS/c14-13(15,16)12(20-11-17-6-7-22-11)10(21)18-9(19-12)8-4-2-1-3-5-8/h1-7H,(H,17,20)(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,21,4,7,9,18,11,13,14,15,16,19,8,12,17,10,22/E:(2,3)(4,5)(14,15,16)/rA:22cCCCCCCCNCOCNCFFFNCNCCS/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s7s11;s11;s13;s13;s13;s11;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9F3N4OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.49421 |
Area: | 460.095 |
Solvation: | -3.00816 |
Coulombic: | -66.8181 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.298 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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