Chemical ID: 6276698

CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3cccc(c3)Br)n2CC#C
Chemical ID:
6276698
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)-3-bromo-benzamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3cccc(c3)Br)n2CC#C
InChi [?]:
InChI=1/C19H14BrN3O2S/c1-3-9-23-16-8-7-15(21-12(2)24)11-17(16)26-19(23)22-18(25)13-5-4-6-14(20)10-13/h1,4-8,10-11H,9H2,2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,18,17,19,6,7,24,21,10,2,16,20,5,8,9,14,12,22,4,13,23,3,15,11/rA:26nCCONCCCCCCSCNCOCCCCCCBrNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s8s12;s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14BrN3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.6378
Area:598.512
Solvation:-3.32496
Coulombic:-45.7927
Bond Count [?]
All:28
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:428.303
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.17
LogP (Chemaxon):5.01

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