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88331-50-4 | 2H-1-Benzopyran-2-one, 3-(2-benzothiazolylthio)-4-hydroxy-
CAS No: 88331-50-4 Catalog No: AG0047CW MDL No:
Product Description
Catalog Number:
AG0047CW
Chemical Name:
2H-1-Benzopyran-2-one, 3-(2-benzothiazolylthio)-4-hydroxy-
CAS Number:
88331-50-4
Molecular Formula:
C16H9NO3S2
Molecular Weight:
327.3776
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxychromen-2-one
InChI:
InChI=1S/C16H9NO3S2/c18-13-9-5-1-3-7-11(9)20-15(19)14(13)22-16-17-10-6-2-4-8-12(10)21-16/h1-8,18H
InChI Key:
KLJAHYLQFWRXBR-UHFFFAOYSA-N
SMILES:
O=c1oc2ccccc2c(c1Sc1nc2c(s1)cccc2)O
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.002g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.372g/mol
Monoisotopic Mass:
327.002g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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