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Chemical ID: 5987036
Chemical ID:
5987036
Name [?]:
N'-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
CCNC(=O)N1CCCC1C(=O)Nc2nnc(s2)c3cccc(c3)Br
InChi [?]:
InChI=1/C16H18BrN5O2S/c1-2-18-16(24)22-8-4-7-12(22)13(23)19-15-21-20-14(25-15)10-5-3-6-11(17)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,18,24)(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,21,8,20,22,9,7,24,19,23,10,11,17,14,4,25,3,13,16,15,6,12,5,18/rA:25cCCNCONCCCCCONCNNCSCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4754 |
Area: | 594.598 |
Solvation: | -4.38958 |
Coulombic: | -55.3467 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.317 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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