Chemical ID: 6886604

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
Chemical ID:
6886604
Name [?]:
4-[(2,4-dichlorophenyl)methyl]-7-(4-methoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C20H14Cl2N2O2S/c1-26-15-6-3-12(4-7-15)16-10-27-19-18(16)20(25)24(11-23-19)9-13-2-5-14(21)8-17(13)22/h2-8,10-11H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,5,7,22,4,8,24,19,10,17,6,20,23,3,9,25,13,12,14,27,26,18,16,15,2,11/E:(3,4)(6,7)/rA:27nCOCCCCCCCCSCCCONCNCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14Cl2N2O2S
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.3778
Area:586.031
Solvation:-3.27297
Coulombic:-31.9194
Bond Count [?]
All:30
Single:20
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:417.309
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.92
LogP (Chemaxon):5.21

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