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748786-63-2 | 3-(1,3-benzothiazol-2-yl)-4-[3-(benzyloxy)phenyl]but-3-enoic acid
CAS No: 748786-63-2 Catalog No: AG019GHS MDL No:MFCD03654413
Product Description
Catalog Number:
AG019GHS
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-[3-(benzyloxy)phenyl]but-3-enoic acid
CAS Number:
748786-63-2
Molecular Formula:
C24H19NO3S
Molecular Weight:
401.4776
MDL Number:
MFCD03654413
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(3-phenylmethoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-21-11-4-5-12-22(21)29-24)13-18-9-6-10-20(14-18)28-16-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,26,27)
InChI Key:
PAWZZZJJPFVBFE-UHFFFAOYSA-N
SMILES:
OC(=O)CC(=Cc1cccc(c1)OCc1ccccc1)c1nc2c(s1)cccc2
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.109g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.48g/mol
Monoisotopic Mass:
401.109g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.9
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