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Chemical ID: 7074080
Chemical ID:
7074080
Name [?]:
N-benzylideneamino-4-(3-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine
SMILES [?]:
c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4
InChi [?]:
InChI=1/C20H20N4O2S2/c25-28(26,24-11-4-5-12-24)18-10-6-9-17(13-18)19-15-27-20(22-19)23-21-14-16-7-2-1-3-8-16/h1-3,6-10,13-15H,4-5,11-12H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,27,17,3,5,16,18,25,28,20,7,13,4,15,19,12,10,8,11,9,24,22,23,14,21/E:(2,3)(4,5)(7,8)(11,12)(25,26)/CRV:28.6/rA:28nCCCCCCCNNCNCCSCCCCCCSOONCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;d21;d21;s21;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O2S2 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5712 |
Area: | 645.831 |
Solvation: | -3.57459 |
Coulombic: | -25.0181 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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