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Chemical ID: 6897965
Chemical ID:
6897965
Name [?]:
2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)C
InChi [?]:
InChI=1/C23H21N3O2S/c1-14-4-8-17(9-5-14)19-12-29-22-20(19)23(28)26(13-24-22)16(3)21(27)25-18-10-6-15(2)7-11-18/h4-13,16H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,29,19,3,7,25,27,4,6,24,28,9,16,2,26,18,5,23,8,12,20,11,13,17,22,15,21,14,10/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCCSCCCONCNCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.118 |
Area: | 614.305 |
Solvation: | -3.23961 |
Coulombic: | -44.4829 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.18 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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