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Chemical ID: 7074077
Chemical ID:
7074077
Name [?]:
N-benzylideneamino-4-(3-morpholinosulfonylphenyl)-thiazol-2-amine
SMILES [?]:
c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCOCC4
InChi [?]:
InChI=1/C20H20N4O3S2/c25-29(26,24-9-11-27-12-10-24)18-8-4-7-17(13-18)19-15-28-20(22-19)23-21-14-16-5-2-1-3-6-16/h1-8,13-15H,9-12H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,16,18,25,29,26,28,20,7,13,4,15,19,12,10,8,11,9,24,22,23,27,14,21/E:(2,3)(5,6)(9,10)(11,12)(25,26)/CRV:29.6/rA:29nCCCCCCCNNCNCCSCCCCCCSOONCCOCC/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;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3S2 |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7123 |
Area: | 655.964 |
Solvation: | -4.68681 |
Coulombic: | -33.0416 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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