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748786-62-1 | 3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CAS No: 748786-62-1 Catalog No: AG019GHQ MDL No:MFCD03654412
Product Description
Catalog Number:
AG019GHQ
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CAS Number:
748786-62-1
Molecular Formula:
C18H15NO3S
Molecular Weight:
325.3816
MDL Number:
MFCD03654412
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C18H15NO3S/c1-22-15-8-4-2-6-12(15)10-13(11-17(20)21)18-19-14-7-3-5-9-16(14)23-18/h2-10H,11H2,1H3,(H,20,21)
InChI Key:
MZMAWAFRVUUPQG-UHFFFAOYSA-N
SMILES:
COc1ccccc1C=C(c1nc2c(s1)cccc2)CC(=O)O
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.077g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
325.382g/mol
Monoisotopic Mass:
325.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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