Chemical ID: 7074080

c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4
Chemical ID:
7074080
Name [?]:
N-benzylideneamino-4-(3-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine
SMILES [?]:
c1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCC4
InChi [?]:
InChI=1/C20H20N4O2S2/c25-28(26,24-11-4-5-12-24)18-10-6-9-17(13-18)19-15-27-20(22-19)23-21-14-16-7-2-1-3-8-16/h1-3,6-10,13-15H,4-5,11-12H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,27,17,3,5,16,18,25,28,20,7,13,4,15,19,12,10,8,11,9,24,22,23,14,21/E:(2,3)(4,5)(7,8)(11,12)(25,26)/CRV:28.6/rA:28nCCCCCCCNNCNCCSCCCCCCSOONCCCC/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;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O2S2
All Atoms:48
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.5712
Area:645.831
Solvation:-3.57459
Coulombic:-25.0181
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:412.531
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.77
LogP (Chemaxon):4.6

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Descriptor Annotations

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