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Chemical ID: 7001710
Chemical ID:
7001710
Name [?]:
5-(4-pyridylmethylene)-2-[2-(trifluoromethyl)phenyl]amino-thiazol-4-one
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC2=NC(=O)C(=Cc3ccncc3)S2
InChi [?]:
InChI=1/C16H10F3N3OS/c17-16(18,19)11-3-1-2-4-12(11)21-15-22-14(23)13(24-15)9-10-5-7-20-8-6-10/h1-9H,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,19,23,20,22,17,18,5,4,16,14,12,7,8,9,10,21,11,13,15,24/E:(5,6)(7,8)(17,18,19)/rA:24nCCCCCCCFFFNCNCOCCCCCNCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10F3N3OS |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49812 |
Area: | 501.057 |
Solvation: | -3.0283 |
Coulombic: | -52.3372 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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