Chemical ID: 6897998

Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccccc4
Chemical ID:
6897998
Name [?]:
N-(o-tolyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-6-7-11-18(14)24-20(26)15(2)25-13-23-21-19(22(25)27)17(12-28-21)16-9-4-3-5-10-16/h3-13,15H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,12,26,25,27,4,5,3,24,28,6,21,14,2,11,23,20,7,17,9,16,18,15,8,13,10,19,22/E:(4,5)(9,10)/rA:28cCCCCCCCNCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O2S
All Atoms:47
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.5718
Area:587.686
Solvation:-3.12032
Coulombic:-44.9924
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:389.471
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.54
LogP (Chemaxon):4.08

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