Chemical ID: 7152155

c1ccc(cc1)C2=Nn3c(nnc3SC2=Cc4cccs4)C(F)(F)Cl
Chemical ID:
7152155
Name [?]:
9-(chloro-difluoro-methyl)-3-phenyl-4-(2-thienylmethylene)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
c1ccc(cc1)C2=Nn3c(nnc3SC2=Cc4cccs4)C(F)(F)Cl
InChi [?]:
InChI=1/C16H9ClF2N4S2/c17-16(18,19)14-20-21-15-23(14)22-13(10-5-2-1-3-6-10)12(25-15)9-11-7-4-8-24-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,3,5,18,20,16,4,17,15,7,10,13,22,25,23,24,11,12,8,9,21,14/E:(2,3)(5,6)(18,19)/rA:25nCCCCCCCNNCNNCSCCCCCCSCFFCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;s9d12;s13;s7s14;w15;s16;d17;s18;d19;s17s20;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9ClF2N4S2
All Atoms:34
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.433
Area:537.253
Solvation:-1.99833
Coulombic:-28.9344
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:394.851
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.03
LogP (Chemaxon):4.55

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