Chemical ID: 6274327

COc1ccc(c(c1)OC)C(=O)N=c2n(c3ccc(cc3s2)Br)CC=C
Chemical ID:
6274327
Name [?]:
N-(3-allyl-6-bromo-benzothiazol-2-ylidene)-2,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)N=c2n(c3ccc(cc3s2)Br)CC=C
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-4-9-22-15-8-5-12(20)10-17(15)26-19(22)21-18(23)14-7-6-13(24-2)11-16(14)25-3/h4-8,10-11H,1,9H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,18,4,5,17,24,20,8,19,3,6,16,7,21,11,14,23,13,15,12,2,9,22/rA:26nCOCCCCCCOCCONCNCCCCCCSBrCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s15;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrN2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.69049
Area:567.581
Solvation:-4.49903
Coulombic:-39.3699
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:433.32
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.09
LogP (Chemaxon):5.65

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