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Chemical ID: 7074268
Chemical ID:
7074268
Name [?]:
4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-N-(1-naphthylmethyleneamino)thiazol-2-amine
SMILES [?]:
CC1CN(CC(O1)C)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4cccc5c4cccc5
InChi [?]:
InChI=1/C26H26N4O3S2/c1-18-15-30(16-19(2)33-18)35(31,32)23-11-6-9-21(13-23)25-17-34-26(28-25)29-27-14-22-10-5-8-20-7-3-4-12-24(20)22/h3-14,17-19H,15-16H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,34,33,28,14,35,29,15,27,13,32,17,25,3,5,19,2,6,30,16,26,12,31,18,21,24,22,23,4,10,11,7,20,9/E:(1,2)(15,16)(18,19)(31,32)/CRV:35.6/rA:35cCCCNCCOCSOOCCCCCCCCSCNNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s19;s20;s18d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O3S2 |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.4645 |
Area: | 732.25 |
Solvation: | -4.84172 |
Coulombic: | -34.2352 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 506.642 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.05 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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