Chemical ID: 5562397

Cc1cc(c(n1c2cccc(c2)SC)C)C3=NN=C(SC3)Nc4cccc(c4)C(F)(F)F
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

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