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Chemical ID: 6179066
Chemical ID:
6179066
Name [?]:
4-benzoyl-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-benzamide
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)Nc3nnc(s3)c4ccccc4Cl
InChi [?]:
InChI=1/C22H14ClN3O2S/c23-18-9-5-4-8-17(18)21-25-26-22(29-21)24-20(28)16-12-10-15(11-13-16)19(27)14-6-2-1-3-7-14/h1-13H,(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,26,3,5,24,27,10,14,11,13,4,9,12,23,28,7,15,21,18,29,17,20,19,8,16,22/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCCOCCCCCCCONCNNCSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14ClN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0079 |
Area: | 637.909 |
Solvation: | -3.93979 |
Coulombic: | -38.1111 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.884 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.36 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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