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877878-47-2 | [5-(Benzothiazole-2-carbonyl)-2,3,4-trihydroxy-phenyl]-(4-phenoxy-phenyl)-methanone
CAS No: 877878-47-2 Catalog No: AG00H2V5 MDL No:
Product Description
Catalog Number:
AG00H2V5
Chemical Name:
[5-(Benzothiazole-2-carbonyl)-2,3,4-trihydroxy-phenyl]-(4-phenoxy-phenyl)-methanone
CAS Number:
877878-47-2
Molecular Formula:
C27H17NO6S
Molecular Weight:
483.4920
IUPAC Name:
[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone
InChI:
InChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
InChI Key:
CYBLECRKSFPWGB-UHFFFAOYSA-N
SMILES:
O=C(c1cc(C(=O)c2nc3c(s2)cccc3)c(c(c1O)O)O)c1ccc(cc1)Oc1ccccc1
Properties
Complexity:
752
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
483.078g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
483.494g/mol
Monoisotopic Mass:
483.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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