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91918-82-0 | THIOCYANIC ACID 2-(1,3-BENZODIOXOL-5-YL)-6-PHENYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOL-5-YL ESTER
CAS No: 91918-82-0 Catalog No: AG006KFM MDL No:
Product Description
Catalog Number:
AG006KFM
Chemical Name:
THIOCYANIC ACID 2-(1,3-BENZODIOXOL-5-YL)-6-PHENYLIMIDAZO[2,1-B]-1,3,4-THIADIAZOL-5-YL ESTER
CAS Number:
91918-82-0
Molecular Formula:
C18H10N4O2S2
Molecular Weight:
378.4276
IUPAC Name:
[2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
InChI:
InChI=1S/C18H10N4O2S2/c19-9-25-17-15(11-4-2-1-3-5-11)20-18-22(17)21-16(26-18)12-6-7-13-14(8-12)24-10-23-13/h1-8H,10H2
InChI Key:
LBBOPVNOGORIHW-UHFFFAOYSA-N
SMILES:
N#CSc1c(nc2n1nc(s2)c1ccc2c(c1)OCO2)c1ccccc1
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.025g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.424g/mol
Monoisotopic Mass:
378.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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