Chemical ID: 6472709

c1ccc(cc1)C=C2C(=O)N3C(=CSC3=N2)c4ccc(cc4)Br
Chemical ID:
6472709
Name [?]:
7-benzylidene-2-(4-bromophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5-dien-8-one
SMILES [?]:
c1ccc(cc1)C=C2C(=O)N3C(=CSC3=N2)c4ccc(cc4)Br
InChi [?]:
InChI=1/C18H11BrN2OS/c19-14-8-6-13(7-9-14)16-11-23-18-20-15(17(22)21(16)18)10-12-4-2-1-3-5-12/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,18,22,19,21,7,13,4,17,20,8,12,9,15,23,16,11,10,14/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCONCCSCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;s11s14;s8d15;s12;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11BrN2OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.9663
Area:507.401
Solvation:-1.71874
Coulombic:-26.7365
Bond Count [?]
All:26
Single:16
Double:10
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:383.263
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.91
LogP (Chemaxon):4.36

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