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721405-20-5 | 3-(1,3-benzothiazol-2-yl)-4-[3-(benzyloxy)-4-methoxyphenyl]but-3-enoic acid
CAS No: 721405-20-5 Catalog No: AG019GHP MDL No:MFCD06654883
Product Description
Catalog Number:
AG019GHP
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-[3-(benzyloxy)-4-methoxyphenyl]but-3-enoic acid
CAS Number:
721405-20-5
Molecular Formula:
C25H21NO4S
Molecular Weight:
431.5035
MDL Number:
MFCD06654883
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C25H21NO4S/c1-29-21-12-11-18(14-22(21)30-16-17-7-3-2-4-8-17)13-19(15-24(27)28)25-26-20-9-5-6-10-23(20)31-25/h2-14H,15-16H2,1H3,(H,27,28)
InChI Key:
VSTJYONYTZWUFM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1OCc1ccccc1)C=C(c1nc2c(s1)cccc2)CC(=O)O
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.119g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
431.506g/mol
Monoisotopic Mass:
431.119g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.8
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