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Chemical ID: 7074204
Chemical ID:
7074204
Name [?]:
N-[(4-chlorophenyl)methyleneamino]-4-[3-[(3-methyl-1-piperidyl)sulfonyl]phenyl]-thiazol-2-amine
SMILES [?]:
CC1CCCN(C1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H23ClN4O2S2/c1-16-4-3-11-27(14-16)31(28,29)20-6-2-5-18(12-20)21-15-30-22(25-21)26-24-13-17-7-9-19(23)10-8-17/h2,5-10,12-13,15-16H,3-4,11,14H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,13,4,3,14,12,26,30,27,29,5,16,24,7,18,2,25,15,28,11,17,20,31,23,21,22,6,9,10,19,8/E:(7,8)(9,10)(28,29)/CRV:31.6/rA:31cCCCCCNCSOOCCCCCCCCSCNNNCCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s18;s19;s17d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN4O2S2 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.2908 |
Area: | 708.793 |
Solvation: | -3.429 |
Coulombic: | -25.9346 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.028 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.05 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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