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Chemical ID: 6273489
Chemical ID:
6273489
Name [?]:
N-[6-ethoxy-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-3-phenyl-prop-2-enamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3)OCC
InChi [?]:
InChI=1/C22H24N2O3S/c1-3-26-15-14-24-19-12-11-18(27-4-2)16-20(19)28-22(24)23-21(25)13-10-17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,23,22,24,21,25,19,9,8,18,5,4,11,20,10,7,12,16,14,15,6,17,3,26,13/E:(6,7)(8,9)/rA:28nCCOCCNCCCCCCSCNCOCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s10;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3771 |
Area: | 602.375 |
Solvation: | -4.68224 |
Coulombic: | -40.2391 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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