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Chemical ID: 6897998
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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