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76488-07-8 | 5H-(1)Benzothieno(2,3-d)thiazolo(3,2-a)pyrimidin-5-one, 6,7,8,9-tetrahydro-3-(4-bromophenyl)-
CAS No: 76488-07-8 Catalog No: AG005BLY MDL No:
Product Description
Catalog Number:
AG005BLY
Chemical Name:
5H-(1)Benzothieno(2,3-d)thiazolo(3,2-a)pyrimidin-5-one, 6,7,8,9-tetrahydro-3-(4-bromophenyl)-
CAS Number:
76488-07-8
Molecular Formula:
C18H13BrN2OS2
Molecular Weight:
417.3426
IUPAC Name:
14-(4-bromophenyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
InChI:
InChI=1S/C18H13BrN2OS2/c19-11-7-5-10(6-8-11)13-9-23-18-20-16-15(17(22)21(13)18)12-3-1-2-4-14(12)24-16/h5-9H,1-4H2
InChI Key:
OYZSXZXCWUJDFJ-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1csc2n1c(=O)c1c(n2)sc2c1CCCC2
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.965g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
417.339g/mol
Monoisotopic Mass:
415.965g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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