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Chemical ID: 6004461
Chemical ID:
6004461
Name [?]:
3-chloro-N-[1-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)c2nnc(s2)NC(=O)C(C)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C19H17ClN4O2S/c1-11-6-8-13(9-7-11)18-23-24-19(27-18)22-16(25)12(2)21-17(26)14-4-3-5-15(20)10-14/h3-10,12H,1-2H3,(H,21,26)(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,23,22,24,3,7,4,6,26,2,16,5,21,25,14,19,8,11,27,18,13,9,10,15,20,12/E:(6,7)(8,9)/rA:27cCCCCCCCCNNCSNCOCCNCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4353 |
Area: | 636.672 |
Solvation: | -3.48147 |
Coulombic: | -49.4497 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.883 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.94 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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