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Chemical ID: 7026971
Chemical ID:
7026971
Name [?]:
3-phenethyl-N-phenyl-4-[4-(1-piperidylsulfonyl)phenyl]-thiazol-2-imine
SMILES [?]:
c1ccc(cc1)CCn2c(csc2=Nc3ccccc3)c4ccc(cc4)S(=O)(=O)N5CCCCC5
InChi [?]:
InChI=1/C28H29N3O2S2/c32-35(33,30-19-8-3-9-20-30)26-16-14-24(15-17-26)27-22-34-28(29-25-12-6-2-7-13-25)31(27)21-18-23-10-4-1-5-11-23/h1-2,4-7,10-17,22H,3,8-9,18-21H2
InChi Info:
AuxInfo=1/0/N:1,18,33,2,6,17,19,32,34,3,5,16,20,22,26,23,25,7,31,35,8,11,4,21,15,24,10,13,14,30,9,28,29,12,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(32,33)/CRV:35.6/rA:35nCCCCCCCCNCCSCNCCCCCCCCCCCCSOONCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9s12;w13;s14;s15;d16;s17;d18;d15s19;s10;s21;d22;s23;d24;d21s25;s24;d27;d27;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O2S2 |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.674 |
Area: | 671.735 |
Solvation: | -3.1194 |
Coulombic: | -24.4054 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.57 |
LogP (Chemaxon): | 7.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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