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748786-61-0 | 3-(1,3-benzothiazol-2-yl)-4-(3-methoxyphenyl)but-3-enoic acid
CAS No: 748786-61-0 Catalog No: AG019GHR MDL No:MFCD06660559
Product Description
Catalog Number:
AG019GHR
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-(3-methoxyphenyl)but-3-enoic acid
CAS Number:
748786-61-0
Molecular Formula:
C18H15NO3S
Molecular Weight:
325.3816
MDL Number:
MFCD06660559
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(3-methoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C18H15NO3S/c1-22-14-6-4-5-12(10-14)9-13(11-17(20)21)18-19-15-7-2-3-8-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)
InChI Key:
INZMANTZZFBIJO-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)C=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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