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Chemical ID: 6004312
Chemical ID:
6004312
Name [?]:
2-bromo-N-[1-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]benzamide
SMILES [?]:
CC(C(=O)Nc1nnc(s1)c2ccccc2)NC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C18H15BrN4O2S/c1-11(20-16(25)13-9-5-6-10-14(13)19)15(24)21-18-23-22-17(26-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,20,25)(H,21,23,24)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,22,23,12,16,21,24,2,11,20,25,3,18,9,6,26,17,5,8,7,4,19,10/E:(3,4)(7,8)/rA:26cCCCONCNNCSCCCCCCNCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s2;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3848 |
Area: | 596.908 |
Solvation: | -3.53793 |
Coulombic: | -49.2521 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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