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Chemical ID: 6274154
Chemical ID:
6274154
Name [?]:
N-(3-allylbenzothiazol-2-ylidene)-2,6-dimethoxy-benzamide
SMILES [?]:
COc1cccc(c1C(=O)N=c2n(c3ccccc3s2)CC=C)OC
InChi [?]:
InChI=1/C19H18N2O3S/c1-4-12-21-13-8-5-6-11-16(13)25-19(21)20-18(22)17-14(23-2)9-7-10-15(17)24-3/h4-11H,1,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,25,22,16,17,5,15,4,6,18,21,14,3,7,19,8,9,12,11,13,10,2,24,20/E:(2,3)(9,10)(14,15)(23,24)/rA:25nCOCCCCCCCONCNCCCCCCSCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;s21;d22;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83346 |
Area: | 524.698 |
Solvation: | -4.28399 |
Coulombic: | -41.0032 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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