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Chemical ID: 4719634
Chemical ID:
4719634
Name [?]:
2-[2-(4-methoxyphenyl)aminovinyl]-4-(trifluoromethyl)thiazole-5-carbonitrile
SMILES [?]:
COc1ccc(cc1)NC=Cc2nc(c(s2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C14H10F3N3OS/c1-21-10-4-2-9(3-5-10)19-7-6-12-20-13(14(15,16)17)11(8-18)22-12/h2-7,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,11,10,17,6,3,15,12,14,19,20,21,22,18,9,13,2,16/E:(2,3)(4,5)(15,16,17)/rA:22nCOCCCCCCNCCCNCCSCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;d12;s13;d14;s12s15;s15;t17;s14;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F3N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40874 |
Area: | 494.4 |
Solvation: | -3.95125 |
Coulombic: | -45.4489 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.46 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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