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721406-25-3 | 3-(1,3-benzothiazol-2-yl)-4-(4-butoxyphenyl)but-3-enoic acid
CAS No: 721406-25-3 Catalog No: AG019HO5 MDL No:MFCD06654916
Product Description
Catalog Number:
AG019HO5
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-(4-butoxyphenyl)but-3-enoic acid
CAS Number:
721406-25-3
Molecular Formula:
C21H21NO3S
Molecular Weight:
367.4613
MDL Number:
MFCD06654916
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(4-butoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C21H21NO3S/c1-2-3-12-25-17-10-8-15(9-11-17)13-16(14-20(23)24)21-22-18-6-4-5-7-19(18)26-21/h4-11,13H,2-3,12,14H2,1H3,(H,23,24)
InChI Key:
KWDKNJJNTVVWRD-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)C=C(c1nc2c(s1)cccc2)CC(=O)O
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.124g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
367.463g/mol
Monoisotopic Mass:
367.124g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.6
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