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Chemical ID: 4160137
Chemical ID:
4160137
Name [?]:
N-(m-tolyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C21H17N3O2S/c1-14-6-5-9-16(10-14)23-19(25)12-24-13-22-20-17(21(24)26)11-18(27-20)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,4,3,23,27,5,7,19,11,13,2,22,6,16,20,9,15,17,14,8,12,10,18,21/E:(3,4)(7,8)/rA:27nCCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0599 |
Area: | 592.004 |
Solvation: | -3.74018 |
Coulombic: | -43.9364 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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