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Chemical ID: 7074047
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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