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189691-74-5 | 2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(hexadecyloxy)-
CAS No: 189691-74-5 Catalog No: AG002DWG MDL No:
Product Description
Catalog Number:
AG002DWG
Chemical Name:
2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(hexadecyloxy)-
CAS Number:
189691-74-5
Molecular Formula:
C32H41NO3S
Molecular Weight:
519.7378
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-7-hexadecoxychromen-2-one
InChI:
InChI=1S/C32H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-35-26-21-20-25-23-27(32(34)36-29(25)24-26)31-33-28-18-15-16-19-30(28)37-31/h15-16,18-21,23-24H,2-14,17,22H2,1H3
InChI Key:
UBEMNQYWEXPMFC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOc1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2
Properties
Complexity:
698
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.281g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.744g/mol
Monoisotopic Mass:
519.281g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.8
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