Chemical ID: 7026971

c1ccc(cc1)CCn2c(csc2=Nc3ccccc3)c4ccc(cc4)S(=O)(=O)N5CCCCC5
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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