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Chemical ID: 4618538
Chemical ID:
4618538
Name [?]:
N-(6-ethoxybenzothiazol-2-yl)-2-ethyl-butanamide
SMILES [?]:
CCC(CC)C(=O)Nc1nc2ccc(cc2s1)OCC
InChi [?]:
InChI=1/C15H20N2O2S/c1-4-10(5-2)14(18)17-15-16-12-8-7-11(19-6-3)9-13(12)20-15/h7-10H,4-6H2,1-3H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,20,2,4,19,13,12,15,3,14,11,16,6,9,10,8,7,18,17/E:(1,2)(4,5)/rA:20nCCCCCCONCNCCCCCCSOCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11214 |
Area: | 502.508 |
Solvation: | -3.45057 |
Coulombic: | -33.6062 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.21 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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