Chemical ID: 4158438

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
Chemical ID:
4158438
Name [?]:
4-[(2,4-dichlorophenyl)methyl]-7-(4-ethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C21H16Cl2N2O2S/c1-2-27-16-7-4-13(5-8-16)17-11-28-20-19(17)21(26)25(12-24-20)10-14-3-6-15(22)9-18(14)23/h3-9,11-12H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,6,8,23,5,9,25,20,11,18,7,21,24,4,10,26,14,13,15,28,27,19,17,16,3,12/E:(4,5)(7,8)/rA:28nCCOCCCCCCCCSCCCONCNCCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16Cl2N2O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.0972
Area:611.359
Solvation:-3.18683
Coulombic:-32.1858
Bond Count [?]
All:31
Single:21
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:431.335
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.34
LogP (Chemaxon):5.55

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