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16249-86-8 | 7-Benzothiazolesulfonic acid, 2-[2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolinyl]-6-methyl-
CAS No: 16249-86-8 Catalog No: AG001T6U MDL No:
Product Description
Catalog Number:
AG001T6U
Chemical Name:
7-Benzothiazolesulfonic acid, 2-[2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolinyl]-6-methyl-
CAS Number:
16249-86-8
Molecular Formula:
C26H16N2O5S2
Molecular Weight:
500.5456
IUPAC Name:
2-[2-(1,3-dioxoinden-2-yl)quinolin-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
InChI:
InChI=1S/C26H16N2O5S2/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30/h2-12,21H,1H3,(H,31,32,33)
InChI Key:
VAKCCPVQFSLMDM-UHFFFAOYSA-N
SMILES:
O=C1C(c2ccc3c(n2)ccc(c3)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)C(=O)c2c1cccc2
EC Number:
240-360-8
Properties
Complexity:
943
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.05g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
500.543g/mol
Monoisotopic Mass:
500.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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