Chemical ID: 7074047

COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4
Chemical ID:
7074047
Name [?]:
4-(3-azepan-1-ylsulfonylphenyl)-N-[(4-methoxyphenyl)methyleneamino]thiazol-2-amine
SMILES [?]:
COc1ccc(cc1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4
InChi [?]:
InChI=1/C23H26N4O3S2/c1-30-20-11-9-18(10-12-20)16-24-26-23-25-22(17-31-23)19-7-6-8-21(15-19)32(28,29)27-13-4-2-3-5-14-27/h6-12,15-17H,2-5,13-14H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,29,30,28,31,19,18,20,5,7,4,8,27,32,22,9,15,6,17,3,21,14,12,10,13,11,26,24,25,2,16,23/E:(2,3)(4,5)(9,10)(11,12)(13,14)(28,29)/CRV:32.6/rA:32nCOCCCCCCCNNCNCCSCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;d23;d23;s23;s26;s27;s28;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N4O3S2
All Atoms:58
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.7186
Area:695.091
Solvation:-4.65866
Coulombic:-31.8851
Bond Count [?]
All:35
Single:24
Double:11
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:470.61
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.4
LogP (Chemaxon):5.14

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Descriptor Annotations

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