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Chemical ID: 6274140
Chemical ID:
6274140
Name [?]:
N-(3-allylbenzothiazol-2-ylidene)-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2n(c3ccccc3s2)CC=C
InChi [?]:
InChI=1/C19H18N2O2S/c1-3-13-21-16-7-5-6-8-17(16)24-19(21)20-18(22)14-9-11-15(12-10-14)23-4-2/h3,5-12H,1,4,13H2,2H3
InChi Info:
AuxInfo=1/0/N:24,1,23,2,17,18,16,19,6,8,5,9,22,7,4,15,20,10,13,12,14,11,3,21/E:(9,10)(11,12)/rA:24nCCOCCCCCCCONCNCCCCCCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5288 |
Area: | 534.998 |
Solvation: | -2.84615 |
Coulombic: | -34.6182 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.8 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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