Chemical ID: 6274154

COc1cccc(c1C(=O)N=c2n(c3ccccc3s2)CC=C)OC
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

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Descriptor Annotations

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