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Chemical ID: 6883272
Chemical ID:
6883272
Name [?]:
N-(3-chlorophenyl)-2-(2-oxo-8-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2cc3c(s2)ncn(c3=O)CC(=O)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C20H14ClN3O2S/c21-14-7-4-8-15(9-14)23-18(25)11-24-12-22-19-16(20(24)26)10-17(27-19)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,24,22,26,8,17,13,4,25,21,9,7,18,10,15,27,12,20,14,19,16,11/E:(2,3)(5,6)/rA:27nCCCCCCCCCCSNCNCOCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;d12;s13;s9s14;d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClN3O2S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.407 |
Area: | 604.471 |
Solvation: | -3.70481 |
Coulombic: | -44.218 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 395.863 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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