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Chemical ID: 4153967
Chemical ID:
4153967
Name [?]:
N-benzothiazol-2-yl-4-(3-methylphenoxy)-butanamide
SMILES [?]:
Cc1cccc(c1)OCCCC(=O)Nc2nc3ccccc3s2
InChi [?]:
InChI=1/C18H18N2O2S/c1-13-6-4-7-14(12-13)22-11-5-10-17(21)20-18-19-15-8-2-3-9-16(15)23-18/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,4,10,3,5,18,21,11,9,7,2,6,17,22,12,15,16,14,13,8,23/rA:23nCCCCCCCOCCCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36934 |
Area: | 550.501 |
Solvation: | -4.39319 |
Coulombic: | -33.7882 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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