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Chemical ID: 6272386
Chemical ID:
6272386
Name [?]:
N-[3-(2-ethoxyethyl)benzothiazol-2-ylidene]-2,6-dimethoxy-benzamide
SMILES [?]:
CCOCCn1c2ccccc2sc1=NC(=O)c3c(cccc3OC)OC
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-26-13-12-22-14-8-5-6-11-17(14)27-20(22)21-19(23)18-15(24-2)9-7-10-16(18)25-3/h5-11H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,27,2,9,10,21,8,22,20,11,5,4,7,23,19,12,18,16,14,15,6,17,24,26,3,13/E:(2,3)(9,10)(15,16)(24,25)/rA:27nCCOCCNCCCCCCSCNCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s19;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62889 |
Area: | 571.101 |
Solvation: | -5.64864 |
Coulombic: | -47.1531 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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