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748786-59-6 | 3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)but-3-enoic acid
CAS No: 748786-59-6 Catalog No: AG019GHT MDL No:MFCD03654409
Product Description
Catalog Number:
AG019GHT
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)but-3-enoic acid
CAS Number:
748786-59-6
Molecular Formula:
C19H17NO4S
Molecular Weight:
355.4076
MDL Number:
MFCD03654409
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)but-3-enoic acid
InChI:
InChI=1S/C19H17NO4S/c1-23-15-8-7-12(10-16(15)24-2)9-13(11-18(21)22)19-20-14-5-3-4-6-17(14)25-19/h3-10H,11H2,1-2H3,(H,21,22)
InChI Key:
GXGTZVWKVFYSFS-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)C=C(c1nc2c(s1)cccc2)CC(=O)O
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.088g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
355.408g/mol
Monoisotopic Mass:
355.088g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.3
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