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Chemical ID: 5562397
Chemical ID:
5562397
Name [?]:
5-[2,5-dimethyl-1-(3-methylsulfanylphenyl)-pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-2-amine
SMILES [?]:
Cc1cc(c(n1c2cccc(c2)SC)C)C3=NN=C(SC3)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C23H21F3N4S2/c1-14-10-20(15(2)30(14)18-8-5-9-19(12-18)31-3)21-13-32-22(29-28-21)27-17-7-4-6-16(11-17)23(24,25)26/h4-12H,13H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,15,14,25,9,26,24,8,10,3,28,12,21,2,5,27,23,7,11,4,16,19,29,30,31,32,22,17,18,6,13,20/E:(24,25,26)/rA:32nCCCCCNCCCCCCSCCCNNCSCNCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s5;s4;d16;s17;d18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21F3N4S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6904 |
Area: | 675.345 |
Solvation: | -3.19323 |
Coulombic: | -41.5037 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.14 |
LogP (Chemaxon): | 5.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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